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AURORAFEINCHEMIE-ZINC06667328

 MMsINC code: MMs00479840
Type: Neutral
Formula: C15H18N2O2S2
SMILES:   S(C(=S)N(CC)CC)C=1C(=O)N(c2c(cccc2)C=1O)C
InChI:   InChI=1/C15H18N2O2S2/c1-4-17(5-2)15(20)21-13-12(18)10-8-6-7-9-11(10)16(3)14(13)19/h6-9,18H,4-5H2,1-3H3

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Potential Energy
Epot(MMFF94)=85.0243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.453 g/mol  logS: -5.08957  SlogP: 3.2495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120988  Sterimol/B1: 2.40596  Sterimol/B2: 3.69151  Sterimol/B3: 5.52463
  Sterimol/B4: 6.28779  Sterimol/L: 14.3868 
 
 Surface and Volume Properties
  Accessible surface: 531.972  Positive charged surface: 338.463  Negative charged surface: 193.509  Volume: 299.125
  Hydrophobic surface: 379.872  Hydrophilic surface: 152.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.