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PUBCHEM-ZINC02067846

 MMsINC code: MMs02868737
Type: Ionized
Formula: C17H11ClNO5S2-
SMILES:   Clc1cc(ccc1OC)-c1oc(cc1)\C=C\1/SC(=S)N(CC(=O)[O-])C/1=O
InChI:   InChI=1/C17H12ClNO5S2/c1-23-13-4-2-9(6-11(13)18)12-5-3-10(24-12)7-14-16(22)19(8-15(20)21)17(25)26-14/h2-7H,8H2,1H3,(H,20,21)/p-1/b14-7-

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Potential Energy
Epot(MMFF94)=50.2407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.862 g/mol  logS: -7.42566  SlogP: 2.5597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138  Sterimol/B1: 2.43444  Sterimol/B2: 3.07106  Sterimol/B3: 3.82631
  Sterimol/B4: 8.51485  Sterimol/L: 18.3714 
 
 Surface and Volume Properties
  Accessible surface: 625.828  Positive charged surface: 275.145  Negative charged surface: 350.683  Volume: 334.25
  Hydrophobic surface: 402.371  Hydrophilic surface: 223.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs02868736
PUBCHEM-ZINC02067846