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NIH-ZINC06498183

 MMsINC code: MMs02537508
Type: Neutral
Formula: C17H19N5O4S2
SMILES:   s1c2cc(OC)ccc2nc1NC(=O)C1CCN(S(=O)(=O)c2nc[nH]c2)CC1
InChI:   InChI=1/C17H19N5O4S2/c1-26-12-2-3-13-14(8-12)27-17(20-13)21-16(23)11-4-6-22(7-5-11)28(24,25)15-9-18-10-19-15/h2-3,8-11H,4-7H2,1H3,(H,18,19)(H,20,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.502 g/mol  logS: -3.85644  SlogP: 2.0674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209585  Sterimol/B1: 3.46285  Sterimol/B2: 3.46325  Sterimol/B3: 3.89067
  Sterimol/B4: 4.86242  Sterimol/L: 22.4896 
 
 Surface and Volume Properties
  Accessible surface: 663.036  Positive charged surface: 435.192  Negative charged surface: 227.844  Volume: 352.875
  Hydrophobic surface: 468.462  Hydrophilic surface: 194.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.