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PUBCHEM-ZINC04999083

 MMsINC code: MMs03188586
Type: Neutral
Formula: C14H10Cl2N2O2S
SMILES:   Clc1cc(NC(=S)Nc2ccc(cc2)C(O)=O)ccc1Cl
InChI:   InChI=1/C14H10Cl2N2O2S/c15-11-6-5-10(7-12(11)16)18-14(21)17-9-3-1-8(2-4-9)13(19)20/h1-7H,(H,19,20)(H2,17,18,21)

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Potential Energy
Epot(MMFF94)=124.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.218 g/mol  logS: -5.90667  SlogP: 4.5005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492307  Sterimol/B1: 2.94889  Sterimol/B2: 3.30633  Sterimol/B3: 3.65518
  Sterimol/B4: 5.73642  Sterimol/L: 16.9429 
 
 Surface and Volume Properties
  Accessible surface: 532.553  Positive charged surface: 226.567  Negative charged surface: 305.986  Volume: 277
  Hydrophobic surface: 355.177  Hydrophilic surface: 177.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs03188587
PUBCHEM-ZINC04999083