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ENAMINE-ZINC06852574

 MMsINC code: MMs01706950
Type: Neutral
Formula: C16H13N3O3S2
SMILES:   s1c2cc(NC(=O)c3cc([N+](=O)[O-])c(SC)cc3)ccc2nc1C
InChI:   InChI=1/C16H13N3O3S2/c1-9-17-12-5-4-11(8-15(12)24-9)18-16(20)10-3-6-14(23-2)13(7-10)19(21)22/h3-8H,1-2H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.43 g/mol  logS: -5.8439  SlogP: 4.48712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111115  Sterimol/B1: 2.71176  Sterimol/B2: 2.94035  Sterimol/B3: 4.91535
  Sterimol/B4: 5.0305  Sterimol/L: 19.1099 
 
 Surface and Volume Properties
  Accessible surface: 579.913  Positive charged surface: 268.813  Negative charged surface: 311.101  Volume: 305.875
  Hydrophobic surface: 419.158  Hydrophilic surface: 160.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.