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NIH-ZINC06577188

 MMsINC code: MMs02541469
Type: Neutral
Formula: C21H25N5O4S
SMILES:   S(=O)(=O)(N(CC(=O)NCc1cccnc1)c1ccc(OC)cc1)c1c(n(nc1C)C)C
InChI:   InChI=1/C21H25N5O4S/c1-15-21(16(2)25(3)24-15)31(28,29)26(18-7-9-19(30-4)10-8-18)14-20(27)23-13-17-6-5-11-22-12-17/h5-12H,13-14H2,1-4H3,(H,23,27)

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Potential Energy
Epot(MMFF94)=102.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.528 g/mol  logS: -2.81184  SlogP: 2.57784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842499  Sterimol/B1: 3.51389  Sterimol/B2: 4.71499  Sterimol/B3: 6.32545
  Sterimol/B4: 9.00008  Sterimol/L: 16.9038 
 
 Surface and Volume Properties
  Accessible surface: 716.89  Positive charged surface: 503.736  Negative charged surface: 213.154  Volume: 407.375
  Hydrophobic surface: 587.868  Hydrophilic surface: 129.022
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.