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ENAMINE-ZINC05415934

 MMsINC code: MMs01610532
Type: Neutral
Formula: C16H10N4O3S2
SMILES:   s1c2cc(\N=C/3\c4cc([N+](=O)[O-])ccc4NC\3=O)ccc2nc1SC
InChI:   InChI=1/C16H10N4O3S2/c1-24-16-19-12-4-2-8(6-13(12)25-16)17-14-10-7-9(20(22)23)3-5-11(10)18-15(14)21/h2-7H,1H3,(H,17,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.413 g/mol  logS: -7.05783  SlogP: 3.9993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017146  Sterimol/B1: 2.91512  Sterimol/B2: 3.37571  Sterimol/B3: 4.03045
  Sterimol/B4: 5.13082  Sterimol/L: 19.4134 
 
 Surface and Volume Properties
  Accessible surface: 572.588  Positive charged surface: 256.762  Negative charged surface: 315.825  Volume: 301.5
  Hydrophobic surface: 350.665  Hydrophilic surface: 221.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.