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PUBCHEM-ZINC02944548

 MMsINC code: MMs02964154
Type: Neutral
Formula: C15H19N3OS
SMILES:   S=C(NCC=C)N1CC2CC(C1)CN1C2=CC=CC1=O
InChI:   InChI=1/C15H19N3OS/c1-2-6-16-15(20)17-8-11-7-12(10-17)13-4-3-5-14(19)18(13)9-11/h2-5,11-12H,1,6-10H2,(H,16,20)/t11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=51.0334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.403 g/mol  logS: -3.07302  SlogP: 1.2809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276635  Sterimol/B1: 4.06859  Sterimol/B2: 4.61369  Sterimol/B3: 4.66017
  Sterimol/B4: 5.22597  Sterimol/L: 12.4147 
 
 Surface and Volume Properties
  Accessible surface: 480.966  Positive charged surface: 312.075  Negative charged surface: 168.891  Volume: 277
  Hydrophobic surface: 340.551  Hydrophilic surface: 140.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.