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IBS-ZINC02207677

 MMsINC code: MMs01803037
Type: Neutral
Formula: C17H17N7O3S2
SMILES:   S(CC(=O)Nc1ccc(S(=O)(=O)N)cc1)c1nnc(n1CC=C)-c1nccnc1
InChI:   InChI=1/C17H17N7O3S2/c1-2-9-24-16(14-10-19-7-8-20-14)22-23-17(24)28-11-15(25)21-12-3-5-13(6-4-12)29(18,26)27/h2-8,10H,1,9,11H2,(H,21,25)(H2,18,26,27)

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Potential Energy
Epot(MMFF94)=74.9959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.501 g/mol  logS: -4.35798  SlogP: 1.5657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145898  Sterimol/B1: 2.1541  Sterimol/B2: 2.47011  Sterimol/B3: 3.80165
  Sterimol/B4: 7.83373  Sterimol/L: 22.604 
 
 Surface and Volume Properties
  Accessible surface: 688.294  Positive charged surface: 419.686  Negative charged surface: 268.609  Volume: 367.125
  Hydrophobic surface: 373.357  Hydrophilic surface: 314.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules


MMs01803038
IBS-ZINC02207677