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ENAMINE-ZINC06051668

 MMsINC code: MMs01651524
Type: Neutral
Formula: C15H21N3OS2
SMILES:   s1c(ccc1C)C1NC(=S)NC(C)=C1C(=O)N(CC)CC
InChI:   InChI=1/C15H21N3OS2/c1-5-18(6-2)14(19)12-10(4)16-15(20)17-13(12)11-8-7-9(3)21-11/h7-8,13H,5-6H2,1-4H3,(H2,16,17,20)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=30.3299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.485 g/mol  logS: -4.16709  SlogP: 2.81322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172689  Sterimol/B1: 3.23638  Sterimol/B2: 4.5365  Sterimol/B3: 6.2841
  Sterimol/B4: 7.02093  Sterimol/L: 13.6688 
 
 Surface and Volume Properties
  Accessible surface: 550.146  Positive charged surface: 319.879  Negative charged surface: 230.267  Volume: 308.25
  Hydrophobic surface: 379.18  Hydrophilic surface: 170.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.