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IBS-ZINC02071976

 MMsINC code: MMs01781543
Type: Ionized
Formula: C20H23N4O2S+
SMILES:   S1\C(=C\c2ccc(OCC=C)cc2)\C(=O)N=C1N1CC[NH+](CC1)CCC#N
InChI:   InChI=1/C20H22N4O2S/c1-2-14-26-17-6-4-16(5-7-17)15-18-19(25)22-20(27-18)24-12-10-23(11-13-24)9-3-8-21/h2,4-7,15H,1,3,9-14H2/p+1/b18-15+

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Potential Energy
Epot(MMFF94)=82.5047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.496 g/mol  logS: -3.90768  SlogP: 1.33588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354219  Sterimol/B1: 3.12106  Sterimol/B2: 3.23148  Sterimol/B3: 4.09325
  Sterimol/B4: 6.27192  Sterimol/L: 23.6403 
 
 Surface and Volume Properties
  Accessible surface: 687.877  Positive charged surface: 460.865  Negative charged surface: 227.011  Volume: 372.625
  Hydrophobic surface: 416.158  Hydrophilic surface: 271.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01781542
IBS-ZINC02071976