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ENAMINE-ZINC06167917

 MMsINC code: MMs01659177
Type: Neutral
Formula: C19H21N4O3S+
SMILES:   S(=O)(=O)(Nc1ccccc1)c1ccc(cc1)C(=O)NCCCn1cc[nH+]c1
InChI:   InChI=1/C19H20N4O3S/c24-19(21-11-4-13-23-14-12-20-15-23)16-7-9-18(10-8-16)27(25,26)22-17-5-2-1-3-6-17/h1-3,5-10,12,14-15,22H,4,11,13H2,(H,21,24)/p+1

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Potential Energy
Epot(MMFF94)=34.7288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.468 g/mol  logS: -3.6628  SlogP: 2.1895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796451  Sterimol/B1: 2.44539  Sterimol/B2: 3.53245  Sterimol/B3: 4.01243
  Sterimol/B4: 8.0654  Sterimol/L: 16.635 
 
 Surface and Volume Properties
  Accessible surface: 663.628  Positive charged surface: 456.328  Negative charged surface: 207.3  Volume: 358.625
  Hydrophobic surface: 422.605  Hydrophilic surface: 241.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01659178
ENAMINE-ZINC06167917