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VITASM-ZINC04746554

 MMsINC code: MMs03964369
Type: Neutral
Formula: C16H9ClN2O4S2
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)/b11-7+

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Potential Energy
Epot(MMFF94)=93.9428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.843 g/mol  logS: -6.60387  SlogP: 2.931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050285  Sterimol/B1: 2.28885  Sterimol/B2: 4.08858  Sterimol/B3: 4.80962
  Sterimol/B4: 4.83857  Sterimol/L: 18.6189 
 
 Surface and Volume Properties
  Accessible surface: 571.317  Positive charged surface: 231.936  Negative charged surface: 339.381  Volume: 309.5
  Hydrophobic surface: 334.776  Hydrophilic surface: 236.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03964370
VITASM-ZINC04746554