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ENAMINE-ZINC02238655

 MMsINC code: MMs01248831
Type: Neutral
Formula: C20H21ClN4O2S3
SMILES:   Clc1ccc(S(=O)(=O)NC2CCCCC2Sc2sc(nn2)Nc2ccccc2)cc1
InChI:   InChI=1/C20H21ClN4O2S3/c21-14-10-12-16(13-11-14)30(26,27)25-17-8-4-5-9-18(17)28-20-24-23-19(29-20)22-15-6-2-1-3-7-15/h1-3,6-7,10-13,17-18,25H,4-5,8-9H2,(H,22,23)/t17-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=57.715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.065 g/mol  logS: -7.88908  SlogP: 5.3169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442081  Sterimol/B1: 2.81685  Sterimol/B2: 3.86773  Sterimol/B3: 3.91959
  Sterimol/B4: 6.41306  Sterimol/L: 22.0249 
 
 Surface and Volume Properties
  Accessible surface: 712.625  Positive charged surface: 336.078  Negative charged surface: 376.547  Volume: 407.5
  Hydrophobic surface: 562.716  Hydrophilic surface: 149.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules: no related molecules available.