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CHEMBRIDGE-ZINC02746452

 MMsINC code: MMs00714913
Type: Neutral
Formula: C17H17N5O3S2
SMILES:   s1c2cc([N+](=O)[O-])ccc2nc1NC(=O)C(Sc1nc(cc(n1)C)C)CC
InChI:   InChI=1/C17H17N5O3S2/c1-4-13(26-16-18-9(2)7-10(3)19-16)15(23)21-17-20-12-6-5-11(22(24)25)8-14(12)27-17/h5-8,13H,4H2,1-3H3,(H,20,21,23)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.487 g/mol  logS: -7.14015  SlogP: 4.12074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120307  Sterimol/B1: 2.52681  Sterimol/B2: 3.73312  Sterimol/B3: 5.00342
  Sterimol/B4: 10.3141  Sterimol/L: 16.7936 
 
 Surface and Volume Properties
  Accessible surface: 646.219  Positive charged surface: 328.909  Negative charged surface: 317.311  Volume: 348
  Hydrophobic surface: 448.469  Hydrophilic surface: 197.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.