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MAYBRIDGE-ZINC01037257

 MMsINC code: MMs02152099
Type: Neutral
Formula: C15H13ClN4O3S
SMILES:   Clc1ccc(Sc2ccc(cc2[N+](=O)[O-])/C(=N/NC(=O)N)/C)cc1
InChI:   InChI=1/C15H13ClN4O3S/c1-9(18-19-15(17)21)10-2-7-14(13(8-10)20(22)23)24-12-5-3-11(16)4-6-12/h2-8H,1H3,(H3,17,19,21)/b18-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.813 g/mol  logS: -6.3934  SlogP: 3.7917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856479  Sterimol/B1: 2.94421  Sterimol/B2: 4.49462  Sterimol/B3: 5.11695
  Sterimol/B4: 7.0932  Sterimol/L: 14.2657 
 
 Surface and Volume Properties
  Accessible surface: 577.93  Positive charged surface: 259.568  Negative charged surface: 318.362  Volume: 302.875
  Hydrophobic surface: 344.793  Hydrophilic surface: 233.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.