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IFLAB-ZINC01777253

 MMsINC code: MMs01985692
Type: Neutral
Formula: C16H20N2O2S2
SMILES:   s1c2CCCCc2c2c1ncnc2SCC(OCCCC)=O
InChI:   InChI=1/C16H20N2O2S2/c1-2-3-8-20-13(19)9-21-15-14-11-6-4-5-7-12(11)22-16(14)18-10-17-15/h10H,2-9H2,1H3

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Potential Energy
Epot(MMFF94)=46.8445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.48 g/mol  logS: -6.42651  SlogP: 4.00544  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0152101  Sterimol/B1: 2.94027  Sterimol/B2: 2.97958  Sterimol/B3: 4.42356
  Sterimol/B4: 6.67048  Sterimol/L: 19.0062 
 
 Surface and Volume Properties
  Accessible surface: 599.86  Positive charged surface: 422.487  Negative charged surface: 171.973  Volume: 312.375
  Hydrophobic surface: 447.962  Hydrophilic surface: 151.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.