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ASINEX-ZINC02309578

 MMsINC code: MMs00268495
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)=80.1324 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: 0.0449571  Sterimol/B1: 3.03834  Sterimol/B2: 4.91379  Sterimol/B3: 4.96615
  Sterimol/B4: 6.81083  Sterimol/L: 20.5038 
 
 Surface and Volume Properties
  Accessible surface: 702.806  Positive charged surface: 485.383  Negative charged surface: 217.423  Volume: 380.75
  Hydrophobic surface: 445.13  Hydrophilic surface: 257.676
 
 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:


MMs00268494
ASINEX-ZINC02309578