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PUBCHEM-ZINC02989901

 MMsINC code: MMs02975921
Type: Neutral
Formula: C21H18ClNO4S2
SMILES:   Clc1ccc(cc1C(O)=O)-c1oc(cc1)\C=C\1/SC(=S)N(C/1=O)C1CCCCC1
InChI:   InChI=1/C21H18ClNO4S2/c22-16-8-6-12(10-15(16)20(25)26)17-9-7-14(27-17)11-18-19(24)23(21(28)29-18)13-4-2-1-3-5-13/h6-11,13H,1-5H2,(H,25,26)/b18-11-

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Potential Energy
Epot(MMFF94)=88.0627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.963 g/mol  logS: -8.55953  SlogP: 5.8321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287935  Sterimol/B1: 3.62324  Sterimol/B2: 3.62519  Sterimol/B3: 5.28109
  Sterimol/B4: 6.70883  Sterimol/L: 18.9224 
 
 Surface and Volume Properties
  Accessible surface: 668.19  Positive charged surface: 339.746  Negative charged surface: 328.444  Volume: 382.375
  Hydrophobic surface: 469.468  Hydrophilic surface: 198.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02975922
PUBCHEM-ZINC02989901