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IBS-ZINC02361943

 MMsINC code: MMs01843460
Type: Neutral
Formula: C11H15N3S
SMILES:   S=C(\N=C\1/N(C=CC=C/1)CC)NCC=C
InChI:   InChI=1/C11H15N3S/c1-3-8-12-11(15)13-10-7-5-6-9-14(10)4-2/h3,5-7,9H,1,4,8H2,2H3,(H,12,15)/b13-10-

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Potential Energy
Epot(MMFF94)=68.3913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.328 g/mol  logS: -2.96605  SlogP: 1.8508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841264  Sterimol/B1: 2.15997  Sterimol/B2: 2.16651  Sterimol/B3: 5.15862
  Sterimol/B4: 5.68378  Sterimol/L: 13.5798 
 
 Surface and Volume Properties
  Accessible surface: 436.296  Positive charged surface: 244.708  Negative charged surface: 191.588  Volume: 221.5
  Hydrophobic surface: 279.964  Hydrophilic surface: 156.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.