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OTAVA-ZINC00084825

 MMsINC code: MMs02553931
Type: Neutral
Formula: C15H18N2O2S2
SMILES:   s1c2CCCCc2c2c1ncnc2SC(CC)C(OC)=O
InChI:   InChI=1/C15H18N2O2S2/c1-3-10(15(18)19-2)20-13-12-9-6-4-5-7-11(9)21-14(12)17-8-16-13/h8,10H,3-7H2,1-2H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=53.0777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.453 g/mol  logS: -5.91129  SlogP: 3.61374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117995  Sterimol/B1: 2.48062  Sterimol/B2: 2.53686  Sterimol/B3: 5.15763
  Sterimol/B4: 8.1362  Sterimol/L: 14.1776 
 
 Surface and Volume Properties
  Accessible surface: 543.587  Positive charged surface: 385.357  Negative charged surface: 152.664  Volume: 291.375
  Hydrophobic surface: 424.916  Hydrophilic surface: 118.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.