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ASINEX-ZINC04507227

 MMsINC code: MMs00345364
Type: Neutral
Formula: C14H18N2O3S2
SMILES:   s1cccc1C(=O)NC(=S)N1CCC(CC1)C(OCC)=O
InChI:   InChI=1/C14H18N2O3S2/c1-2-19-13(18)10-5-7-16(8-6-10)14(20)15-12(17)11-4-3-9-21-11/h3-4,9-10H,2,5-8H2,1H3,(H,15,17,20)

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Potential Energy
Epot(MMFF94)=59.3517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.441 g/mol  logS: -3.97636  SlogP: 2.0379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333023  Sterimol/B1: 2.77487  Sterimol/B2: 3.11941  Sterimol/B3: 3.57196
  Sterimol/B4: 7.59526  Sterimol/L: 17.8677 
 
 Surface and Volume Properties
  Accessible surface: 570.096  Positive charged surface: 330.53  Negative charged surface: 239.566  Volume: 293.5
  Hydrophobic surface: 425.271  Hydrophilic surface: 144.825
 
 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.