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OTAVA-ZINC06133273

 MMsINC code: MMs02604962
Type: Ionized
Formula: C31H33ClN3O2S+
SMILES:   Clc1ccc(S(=O)(=O)NCC(N2CC[NH+](CC2)C(c2ccccc2)c2ccccc2)c2ccc
cc2)cc1
InChI:   InChI=1/C31H32ClN3O2S/c32-28-16-18-29(19-17-28)38(36,37)33-24-30(25-10-4-1-5-11-25)34-20-22-35(23-21-34)31(26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-19,30-31,33H,20-24H2/p+1/t30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 547.143 g/mol  logS: -7.18108  SlogP: 4.5407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893635  Sterimol/B1: 2.4346  Sterimol/B2: 3.43183  Sterimol/B3: 5.77203
  Sterimol/B4: 12.006  Sterimol/L: 18.6865 
 
 Surface and Volume Properties
  Accessible surface: 870.201  Positive charged surface: 479.338  Negative charged surface: 390.862  Volume: 535.125
  Hydrophobic surface: 788.252  Hydrophilic surface: 81.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02604961
OTAVA-ZINC06133273