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IBS-ZINC02317374

 MMsINC code: MMs01830968
Type: Ionized
Formula: C19H23N4O2S+
SMILES:   S1\C(=C\c2ccc(OCC)cc2)\C(=O)N=C1N1CC[NH+](CC1)CCC#N
InChI:   InChI=1/C19H22N4O2S/c1-2-25-16-6-4-15(5-7-16)14-17-18(24)21-19(26-17)23-12-10-22(11-13-23)9-3-8-20/h4-7,14H,2-3,9-13H2,1H3/p+1/b17-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.485 g/mol  logS: -3.73866  SlogP: 1.16978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411848  Sterimol/B1: 2.56586  Sterimol/B2: 3.86568  Sterimol/B3: 4.12931
  Sterimol/B4: 5.54751  Sterimol/L: 22.6968 
 
 Surface and Volume Properties
  Accessible surface: 667.043  Positive charged surface: 468.002  Negative charged surface: 199.041  Volume: 361.5
  Hydrophobic surface: 431.403  Hydrophilic surface: 235.64
 
 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:


MMs01830967
IBS-ZINC02317374