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ENAMINE-ZINC03449870

 MMsINC code: MMs01449739
Type: Neutral
Formula: C20H26N6O3S3
SMILES:   s1cccc1CN(C(=O)CSc1nnc(n1N)-c1cc(S(=O)(=O)N(CC)CC)ccc1)C
InChI:   InChI=1/C20H26N6O3S3/c1-4-25(5-2)32(28,29)17-10-6-8-15(12-17)19-22-23-20(26(19)21)31-14-18(27)24(3)13-16-9-7-11-30-16/h6-12H,4-5,13-14,21H2,1-3H3

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Potential Energy
Epot(MMFF94)=71.4227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.665 g/mol  logS: -6.48124  SlogP: 2.768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333593  Sterimol/B1: 2.39545  Sterimol/B2: 2.54909  Sterimol/B3: 5.45219
  Sterimol/B4: 7.5572  Sterimol/L: 22.9332 
 
 Surface and Volume Properties
  Accessible surface: 769.097  Positive charged surface: 438.466  Negative charged surface: 330.631  Volume: 440.125
  Hydrophobic surface: 520.793  Hydrophilic surface: 248.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.