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PUBCHEM-ZINC04589201

 MMsINC code: MMs03138294
Type: Neutral
Formula: C15H14N2O3S2
SMILES:   S1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)C1c1sc(cc1)C
InChI:   InChI=1/C15H14N2O3S2/c1-10-2-7-13(22-10)15-16(8-9-21-15)14(18)11-3-5-12(6-4-11)17(19)20/h2-7,15H,8-9H2,1H3/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.42 g/mol  logS: -5.12466  SlogP: 3.94802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129492  Sterimol/B1: 2.40821  Sterimol/B2: 2.53176  Sterimol/B3: 5.16093
  Sterimol/B4: 7.86498  Sterimol/L: 15.5791 
 
 Surface and Volume Properties
  Accessible surface: 536.967  Positive charged surface: 258.262  Negative charged surface: 278.705  Volume: 288.5
  Hydrophobic surface: 389.752  Hydrophilic surface: 147.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.