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PUBCHEM-ZINC02967488

 MMsINC code: MMs02968818
Type: Neutral
Formula: C16H12ClNO5S3
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)/b14-9-

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Potential Energy
Epot(MMFF94)=26.6795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.925 g/mol  logS: -7.13954  SlogP: 3.1233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200436  Sterimol/B1: 2.70994  Sterimol/B2: 3.17041  Sterimol/B3: 3.52684
  Sterimol/B4: 7.92004  Sterimol/L: 19.9415 
 
 Surface and Volume Properties
  Accessible surface: 629.265  Positive charged surface: 236.951  Negative charged surface: 392.313  Volume: 337.25
  Hydrophobic surface: 380.625  Hydrophilic surface: 248.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02968819
PUBCHEM-ZINC02967488