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PUBCHEM-ZINC02967488

 MMsINC code: MMs02968819
Type: Ionized
Formula: C16H11ClNO5S3-
SMILES:   Clc1cc(ccc1)-c1oc(cc1)\C=C\1/SC(=S)N(CCS(=O)(=O)[O-])C/1=O
InChI:   InChI=1/C16H12ClNO5S3/c17-11-3-1-2-10(8-11)13-5-4-12(23-13)9-14-15(19)18(16(24)25-14)6-7-26(20,21)22/h1-5,8-9H,6-7H2,(H,20,21,22)/p-1/b14-9-

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Potential Energy
Epot(MMFF94)=18.5826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.917 g/mol  logS: -7.21106  SlogP: 3.3464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178295  Sterimol/B1: 3.01804  Sterimol/B2: 3.03833  Sterimol/B3: 3.80827
  Sterimol/B4: 7.7952  Sterimol/L: 19.517 
 
 Surface and Volume Properties
  Accessible surface: 623.533  Positive charged surface: 210.699  Negative charged surface: 412.834  Volume: 336.5
  Hydrophobic surface: 377.838  Hydrophilic surface: 245.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 3  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:


MMs02968818
PUBCHEM-ZINC02967488