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IBS-ZINC02145402

 MMsINC code: MMs01794971
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+/m1/s1

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Potential Energy
Epot(MMFF94)=51.7181 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: 0.246855  Sterimol/B1: 3.8837  Sterimol/B2: 4.44723  Sterimol/B3: 4.98941
  Sterimol/B4: 5.78997  Sterimol/L: 12.8924 
 
 Surface and Volume Properties
  Accessible surface: 488.893  Positive charged surface: 312.599  Negative charged surface: 176.294  Volume: 279.125
  Hydrophobic surface: 344.806  Hydrophilic surface: 144.087
 
 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.