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AURORAFEINCHEMIE-ZINC02391397

 MMsINC code: MMs00452981
Type: Ionized
Formula: C9H10O2PS2-
SMILES:   S1CP(=O)([O-])CSC1c1ccccc1
InChI:   InChI=1/C9H11O2PS2/c10-12(11)6-13-9(14-7-12)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,10,11)/p-1

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Potential Energy
Epot(MMFF94)=52.6588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.283 g/mol  logS: -2.27539  SlogP: 1.7439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110753  Sterimol/B1: 3.68261  Sterimol/B2: 3.81213  Sterimol/B3: 3.8131
  Sterimol/B4: 3.84236  Sterimol/L: 13.3488 
 
 Surface and Volume Properties
  Accessible surface: 414.535  Positive charged surface: 195.706  Negative charged surface: 218.828  Volume: 206.25
  Hydrophobic surface: 275.447  Hydrophilic surface: 139.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00452980
AURORAFEINCHEMIE-ZINC02391397