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ENAMINE-ZINC06315647

 MMsINC code: MMs01661365
Type: Neutral
Formula: C14H19N5OS
SMILES:   S=C(Nc1cc2[nH]ncc2cc1)NCCN1CCOCC1
InChI:   InChI=1/C14H19N5OS/c21-14(15-3-4-19-5-7-20-8-6-19)17-12-2-1-11-10-16-18-13(11)9-12/h1-2,9-10H,3-8H2,(H,16,18)(H2,15,17,21)

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Potential Energy
Epot(MMFF94)=106.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.406 g/mol  logS: -3.11692  SlogP: 1.1815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423581  Sterimol/B1: 2.45074  Sterimol/B2: 3.23224  Sterimol/B3: 3.97194
  Sterimol/B4: 5.68624  Sterimol/L: 18.2222 
 
 Surface and Volume Properties
  Accessible surface: 551.842  Positive charged surface: 406.642  Negative charged surface: 138.922  Volume: 287.375
  Hydrophobic surface: 387.283  Hydrophilic surface: 164.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs01661366
ENAMINE-ZINC06315647