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PUBCHEM-ZINC01189004

 MMsINC code: MMs02785213
Type: Neutral
Formula: C14H13NO3S2
SMILES:   S1\C(=C\c2cc3OCOc3cc2)\C(=O)N(C(C)C)C1=S
InChI:   InChI=1/C14H13NO3S2/c1-8(2)15-13(16)12(20-14(15)19)6-9-3-4-10-11(5-9)18-7-17-10/h3-6,8H,7H2,1-2H3/b12-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.394 g/mol  logS: -4.84747  SlogP: 3.0249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422966  Sterimol/B1: 2.22632  Sterimol/B2: 4.44202  Sterimol/B3: 4.72411
  Sterimol/B4: 4.85697  Sterimol/L: 14.922 
 
 Surface and Volume Properties
  Accessible surface: 497.475  Positive charged surface: 266.128  Negative charged surface: 231.347  Volume: 266.5
  Hydrophobic surface: 286.382  Hydrophilic surface: 211.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.