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VITASM-ZINC04746554

 MMsINC code: MMs03964370
Type: Ionized
Formula: C16H8ClN2O4S2-
SMILES:   Clc1sc(cc1)\C=C\1/C(=O)N(c2ccc(cc2)C(=O)[O-])C(=S)NC/1=O
InChI:   InChI=1/C16H9ClN2O4S2/c17-12-6-5-10(25-12)7-11-13(20)18-16(24)19(14(11)21)9-3-1-8(2-4-9)15(22)23/h1-7H,(H,22,23)(H,18,20,24)/p-1/b11-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.835 g/mol  logS: -6.86432  SlogP: 1.5963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382917  Sterimol/B1: 2.60041  Sterimol/B2: 4.49176  Sterimol/B3: 4.61598
  Sterimol/B4: 4.76565  Sterimol/L: 18.6051 
 
 Surface and Volume Properties
  Accessible surface: 578.839  Positive charged surface: 199.865  Negative charged surface: 378.975  Volume: 311.125
  Hydrophobic surface: 336.818  Hydrophilic surface: 242.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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MMs03964369
VITASM-ZINC04746554