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IBS-ZINC02309577

 MMsINC code: MMs01829131
Type: Ionized
Formula: C20H25N4O2S+
SMILES:   S1\C(=C\c2ccc(OC(C)C)cc2)\C(=O)N=C1N1CC[NH+](CC1)CCC#N
InChI:   InChI=1/C20H24N4O2S/c1-15(2)26-17-6-4-16(5-7-17)14-18-19(25)22-20(27-18)24-12-10-23(11-13-24)9-3-8-21/h4-7,14-15H,3,9-13H2,1-2H3/p+1/b18-14+

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Potential Energy
Epot(MMFF94)=82.1248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.512 g/mol  logS: -4.06587  SlogP: 1.55828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374984  Sterimol/B1: 3.82428  Sterimol/B2: 4.05359  Sterimol/B3: 4.08314
  Sterimol/B4: 4.79874  Sterimol/L: 22.4645 
 
 Surface and Volume Properties
  Accessible surface: 693.408  Positive charged surface: 485.88  Negative charged surface: 207.528  Volume: 379.375
  Hydrophobic surface: 441.191  Hydrophilic surface: 252.217
 
 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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MMs01829130
IBS-ZINC02309577