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NANOSIN-ZINC04421181

 MMsINC code: MMs02206669
Type: Ionized
Formula: C31H29ClFN4O2S+
SMILES:   Clc1cc(S(=O)(=O)N(c2c3c(ncc2)cc2c(c3)cccc2)c2ccc(N3CC[NH+](C
C3)CC)cc2)ccc1F
InChI:   InChI=1/C31H28ClFN4O2S/c1-2-35-15-17-36(18-16-35)24-7-9-25(10-8-24)37(40(38,39)26-11-12-29(33)28(32)21-26)31-13-14-34-30-20-23-6-4-3-5-22(23)19-27(30)31/h3-14,19-21H,2,15-18H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 576.116 g/mol  logS: -8.71881  SlogP: 5.4323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905292  Sterimol/B1: 5.04776  Sterimol/B2: 5.20253  Sterimol/B3: 6.18949
  Sterimol/B4: 7.06629  Sterimol/L: 20.8432 
 
 Surface and Volume Properties
  Accessible surface: 823.276  Positive charged surface: 485.094  Negative charged surface: 329.866  Volume: 526.5
  Hydrophobic surface: 700.845  Hydrophilic surface: 122.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs02206668
NANOSIN-ZINC04421181