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IBS-ZINC02302364

 MMsINC code: MMs01827742
Type: Neutral
Formula: C21H21ClN5O2S+
SMILES:   Clc1ccc(S(=O)(=O)Nc2nc3c(nc2-[n+]2ccn(c2)CCCC)cccc3)cc1
InChI:   InChI=1/C21H21ClN5O2S/c1-2-3-12-26-13-14-27(15-26)21-20(23-18-6-4-5-7-19(18)24-21)25-30(28,29)17-10-8-16(22)9-11-17/h4-11,13-15H,2-3,12H2,1H3,(H,23,25)/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.951 g/mol  logS: -4.93864  SlogP: 4.2287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799466  Sterimol/B1: 4.03158  Sterimol/B2: 5.88003  Sterimol/B3: 5.91934
  Sterimol/B4: 7.01415  Sterimol/L: 18.2045 
 
 Surface and Volume Properties
  Accessible surface: 698.818  Positive charged surface: 407.092  Negative charged surface: 291.726  Volume: 394.75
  Hydrophobic surface: 521.469  Hydrophilic surface: 177.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.