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ASINEX-ZINC00906957

 MMsINC code: MMs00215372
Type: Neutral
Formula: C17H19N5O3S2
SMILES:   S(CC(OC)=O)c1nnc(n1Cc1occc1)CSc1nc(cc(n1)C)C
InChI:   InChI=1/C17H19N5O3S2/c1-11-7-12(2)19-16(18-11)26-9-14-20-21-17(27-10-15(23)24-3)22(14)8-13-5-4-6-25-13/h4-7H,8-10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.503 g/mol  logS: -6.18067  SlogP: 3.41644  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0508532  Sterimol/B1: 2.29032  Sterimol/B2: 2.55401  Sterimol/B3: 5.35418
  Sterimol/B4: 8.8192  Sterimol/L: 20.2728 
 
 Surface and Volume Properties
  Accessible surface: 681.873  Positive charged surface: 428.381  Negative charged surface: 253.492  Volume: 365.25
  Hydrophobic surface: 511.403  Hydrophilic surface: 170.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.