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CHEMDIV-ZINC03021656

 MMsINC code: MMs00902951
Type: Neutral
Formula: C20H22N6O3S3
SMILES:   s1cccc1CNC(=O)CSc1nc2[nH]c3c(cc(S(=O)(=O)N(CC)CC)cc3)c2nn1
InChI:   InChI=1/C20H22N6O3S3/c1-3-26(4-2)32(28,29)14-7-8-16-15(10-14)18-19(22-16)23-20(25-24-18)31-12-17(27)21-11-13-6-5-9-30-13/h5-10H,3-4,11-12H2,1-2H3,(H,21,27)(H,22,23,25)

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Potential Energy
Epot(MMFF94)=61.5886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.633 g/mol  logS: -7.0887  SlogP: 3.273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240054  Sterimol/B1: 2.34681  Sterimol/B2: 3.0317  Sterimol/B3: 5.43279
  Sterimol/B4: 7.94942  Sterimol/L: 22.6888 
 
 Surface and Volume Properties
  Accessible surface: 760.968  Positive charged surface: 407.362  Negative charged surface: 349.076  Volume: 421.625
  Hydrophobic surface: 487.032  Hydrophilic surface: 273.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  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: 0
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Ions/Tautomers related molecules: no related molecules available.