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CHEMBRIDGE-ZINC01069224

 MMsINC code: MMs00657770
Type: Neutral
Formula: C21H25ClN4O3S2
SMILES:   Clc1cnc(SCC)nc1C(=O)Nc1sc2c(CCCC2)c1C(=O)NCC1OCCC1
InChI:   InChI=1/C21H25ClN4O3S2/c1-2-30-21-24-11-14(22)17(25-21)19(28)26-20-16(13-7-3-4-8-15(13)31-20)18(27)23-10-12-6-5-9-29-12/h11-12H,2-10H2,1H3,(H,23,27)(H,26,28)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=79.9107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.041 g/mol  logS: -6.99026  SlogP: 4.34334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526125  Sterimol/B1: 3.16361  Sterimol/B2: 4.69148  Sterimol/B3: 6.89417
  Sterimol/B4: 8.477  Sterimol/L: 18.4013 
 
 Surface and Volume Properties
  Accessible surface: 767.373  Positive charged surface: 520.536  Negative charged surface: 246.837  Volume: 424.125
  Hydrophobic surface: 611.443  Hydrophilic surface: 155.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.