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CHEMBRIDGE-ZINC03864596

 MMsINC code: MMs00755033
Type: Ionized
Formula: C10H6NO3S2-
SMILES:   S1CC(=O)N(c2ccc(cc2)C(=O)[O-])C1=S
InChI:   InChI=1/C10H7NO3S2/c12-8-5-16-10(15)11(8)7-3-1-6(2-4-7)9(13)14/h1-4H,5H2,(H,13,14)/p-1

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Potential Energy
Epot(MMFF94)=46.2591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.294 g/mol  logS: -4.5481  SlogP: 0.4148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423507  Sterimol/B1: 2.36496  Sterimol/B2: 3.92179  Sterimol/B3: 4.11631
  Sterimol/B4: 4.73654  Sterimol/L: 12.8562 
 
 Surface and Volume Properties
  Accessible surface: 414.677  Positive charged surface: 152.13  Negative charged surface: 262.548  Volume: 203.75
  Hydrophobic surface: 172.534  Hydrophilic surface: 242.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00755032
CHEMBRIDGE-ZINC03864596