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ENAMINE-ZINC06315647

 MMsINC code: MMs01661366
Type: Ionized
Formula: C14H20N5OS+
SMILES:   S=C(Nc1cc2[nH]ncc2cc1)NCC[NH+]1CCOCC1
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)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.414 g/mol  logS: -3.09253  SlogP: -0.2356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310256  Sterimol/B1: 2.42183  Sterimol/B2: 2.85366  Sterimol/B3: 3.86691
  Sterimol/B4: 5.80233  Sterimol/L: 18.6373 
 
 Surface and Volume Properties
  Accessible surface: 562.516  Positive charged surface: 403.992  Negative charged surface: 153.251  Volume: 294.25
  Hydrophobic surface: 375.235  Hydrophilic surface: 187.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01661365
ENAMINE-ZINC06315647