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NANOSIN-ZINC01724287

 MMsINC code: MMs02199108
Type: Ionized
Formula: C12H9O3S-
SMILES:   S(=O)(=O)([O-])c1c2c3c(CCc3ccc2)cc1
InChI:   InChI=1/C12H10O3S/c13-16(14,15)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5H2,(H,13,14,15)/p-1

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Potential Energy
Epot(MMFF94)=54.7601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.267 g/mol  logS: -4.23015  SlogP: 1.84244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454587  Sterimol/B1: 2.56748  Sterimol/B2: 3.04769  Sterimol/B3: 3.04822
  Sterimol/B4: 7.55497  Sterimol/L: 11.0685 
 
 Surface and Volume Properties
  Accessible surface: 389.963  Positive charged surface: 174.968  Negative charged surface: 206.324  Volume: 199.625
  Hydrophobic surface: 283.999  Hydrophilic surface: 105.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02199107
NANOSIN-ZINC01724287