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NIH-ZINC02074249

 MMsINC code: MMs02523723
Type: Neutral
Formula: C21H18N6O3S2
SMILES:   s1c(nnc1NC(=O)CSc1oc(nn1)-c1ccccc1NC(=O)c1ccccc1)CC
InChI:   InChI=1/C21H18N6O3S2/c1-2-17-24-26-20(32-17)23-16(28)12-31-21-27-25-19(30-21)14-10-6-7-11-15(14)22-18(29)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H,22,29)(H,23,26,28)

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Potential Energy
Epot(MMFF94)=102.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.546 g/mol  logS: -9.07374  SlogP: 4.13357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00998783  Sterimol/B1: 2.03453  Sterimol/B2: 3.70606  Sterimol/B3: 6.81954
  Sterimol/B4: 7.36401  Sterimol/L: 21.8395 
 
 Surface and Volume Properties
  Accessible surface: 756.044  Positive charged surface: 402.494  Negative charged surface: 353.55  Volume: 404.25
  Hydrophobic surface: 514.5  Hydrophilic surface: 241.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.