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OTAVA-ZINC05374279

 MMsINC code: MMs02594407
Type: Neutral
Formula: C17H16ClNO3S2
SMILES:   Cl\C(=C\c1ccccc1)\C=C/1\SC(=S)N(C(CCC)C(O)=O)C\1=O
InChI:   InChI=1/C17H16ClNO3S2/c1-2-6-13(16(21)22)19-15(20)14(24-17(19)23)10-12(18)9-11-7-4-3-5-8-11/h3-5,7-10,13H,2,6H2,1H3,(H,21,22)/b12-9-,14-10-/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=117.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.904 g/mol  logS: -6.61464  SlogP: 4.3727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629293  Sterimol/B1: 2.26875  Sterimol/B2: 3.05994  Sterimol/B3: 5.66798
  Sterimol/B4: 7.18365  Sterimol/L: 16.9667 
 
 Surface and Volume Properties
  Accessible surface: 594.661  Positive charged surface: 286.207  Negative charged surface: 308.454  Volume: 328.625
  Hydrophobic surface: 385.521  Hydrophilic surface: 209.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02594408
OTAVA-ZINC05374279