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NCID-ZINC01644914

 MMsINC code: MMs02285916
Type: Neutral
Formula: C14H15N3S
SMILES:   S(Cc1ccccc1)c1nc(NCC=C)ccn1
InChI:   InChI=1/C14H15N3S/c1-2-9-15-13-8-10-16-14(17-13)18-11-12-6-4-3-5-7-12/h2-8,10H,1,9,11H2,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=14.8654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.361 g/mol  logS: -4.28273  SlogP: 3.6332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432  Sterimol/B1: 2.20105  Sterimol/B2: 3.14175  Sterimol/B3: 4.09522
  Sterimol/B4: 5.70641  Sterimol/L: 18.3209 
 
 Surface and Volume Properties
  Accessible surface: 523.62  Positive charged surface: 320.672  Negative charged surface: 202.949  Volume: 256.75
  Hydrophobic surface: 367.536  Hydrophilic surface: 156.084
 
 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.