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PUBCHEM-ZINC06130178

 MMsINC code: MMs03551084
Type: Neutral
Formula: C19H23N4O2S+
SMILES:   s1cccc1C(=O)Nc1cc2[nH]c([n+](c2cc1)C)CCN1CCOCC1
InChI:   InChI=1/C19H22N4O2S/c1-22-16-5-4-14(20-19(24)17-3-2-12-26-17)13-15(16)21-18(22)6-7-23-8-10-25-11-9-23/h2-5,12-13H,6-11H2,1H3,(H,20,24)/p+1

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Potential Energy
Epot(MMFF94)=85.2503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.485 g/mol  logS: -3.50708  SlogP: 2.54007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281799  Sterimol/B1: 2.11188  Sterimol/B2: 2.83188  Sterimol/B3: 3.78602
  Sterimol/B4: 7.09826  Sterimol/L: 20.8887 
 
 Surface and Volume Properties
  Accessible surface: 642.778  Positive charged surface: 449.67  Negative charged surface: 193.108  Volume: 352.5
  Hydrophobic surface: 524.883  Hydrophilic surface: 117.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs03551085
PUBCHEM-ZINC06130178