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ENAMINE-ZINC03431069

 MMsINC code: MMs01437609
Type: Neutral
Formula: C13H15N3OS
SMILES:   s1c(cnc1NC(=O)c1ccc(N(C)C)cc1)C
InChI:   InChI=1/C13H15N3OS/c1-9-8-14-13(18-9)15-12(17)10-4-6-11(7-5-10)16(2)3/h4-8H,1-3H3,(H,14,15,17)

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Potential Energy
Epot(MMFF94)=65.3448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.349 g/mol  logS: -3.06704  SlogP: 2.76982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00710642  Sterimol/B1: 2.37756  Sterimol/B2: 2.51239  Sterimol/B3: 3.1583
  Sterimol/B4: 4.54879  Sterimol/L: 17.166 
 
 Surface and Volume Properties
  Accessible surface: 501.655  Positive charged surface: 341.114  Negative charged surface: 160.541  Volume: 250.375
  Hydrophobic surface: 439.233  Hydrophilic surface: 62.422
 
 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.