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PUBCHEM-ZINC06025541

 MMsINC code: MMs03500530
Type: Neutral
Formula: C20H19N4O3S+
SMILES:   s1cccc1C(=O)C1C(N(CCC[n+]2cc[nH]c2)C(=O)C1=O)c1cccnc1
InChI:   InChI=1/C20H18N4O3S/c25-18(15-5-2-11-28-15)16-17(14-4-1-6-21-12-14)24(20(27)19(16)26)9-3-8-23-10-7-22-13-23/h1-2,4-7,10-13,16-17H,3,8-9H2/p+1/t16-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=78.4926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.463 g/mol  logS: -2.77942  SlogP: 2.1624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079581  Sterimol/B1: 2.39031  Sterimol/B2: 2.8958  Sterimol/B3: 4.48031
  Sterimol/B4: 8.33796  Sterimol/L: 17.9791 
 
 Surface and Volume Properties
  Accessible surface: 623.424  Positive charged surface: 399.108  Negative charged surface: 224.316  Volume: 359.75
  Hydrophobic surface: 413.904  Hydrophilic surface: 209.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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


MMs03500531
PUBCHEM-ZINC06025541