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ENAMINE-ZINC00377899

 MMsINC code: MMs01229283
Type: Ionized
Formula: C14H18N3O2S+
SMILES:   s1cccc1\C=C(\C(=O)NCC[NH+]1CCOCC1)/C#N
InChI:   InChI=1/C14H17N3O2S/c15-11-12(10-13-2-1-9-20-13)14(18)16-3-4-17-5-7-19-8-6-17/h1-2,9-10H,3-8H2,(H,16,18)/p+1/b12-10+

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Potential Energy
Epot(MMFF94)=55.8986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.383 g/mol  logS: -2.39544  SlogP: -0.313616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027399  Sterimol/B1: 3.09788  Sterimol/B2: 3.13675  Sterimol/B3: 4.24518
  Sterimol/B4: 4.43821  Sterimol/L: 17.3787 
 
 Surface and Volume Properties
  Accessible surface: 545.51  Positive charged surface: 348.045  Negative charged surface: 197.465  Volume: 281.75
  Hydrophobic surface: 406.643  Hydrophilic surface: 138.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01229282
ENAMINE-ZINC00377899