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NIH-ZINC04103237

 MMsINC code: MMs02531870
Type: Neutral
Formula: C20H22N6O4S2
SMILES:   s1c2cc(OCC)ccc2nc1NC(=O)CSc1nc2N(C)C(=O)N(C)C(=O)c2n1CC
InChI:   InChI=1/C20H22N6O4S2/c1-5-26-15-16(24(3)20(29)25(4)17(15)28)23-19(26)31-10-14(27)22-18-21-12-8-7-11(30-6-2)9-13(12)32-18/h7-9H,5-6,10H2,1-4H3,(H,21,22,27)

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Potential Energy
Epot(MMFF94)=22.0815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.566 g/mol  logS: -6.29955  SlogP: 3.5504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00736912  Sterimol/B1: 2.05194  Sterimol/B2: 2.56774  Sterimol/B3: 3.56766
  Sterimol/B4: 8.80605  Sterimol/L: 24.5367 
 
 Surface and Volume Properties
  Accessible surface: 754.247  Positive charged surface: 517.1  Negative charged surface: 237.148  Volume: 410.25
  Hydrophobic surface: 518.672  Hydrophilic surface: 235.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.