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PUBCHEM-ZINC05705651

 MMsINC code: MMs03354587
Type: Neutral
Formula: C20H20N5O2S+
SMILES:   S(c1ccccc1N)c1[n+](c2c([nH]1)N(C)C(=O)N(Cc1ccccc1)C2=O)C
InChI:   InChI=1/C20H19N5O2S/c1-23-16-17(22-19(23)28-15-11-7-6-10-14(15)21)24(2)20(27)25(18(16)26)12-13-8-4-3-5-9-13/h3-11H,12,21H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=51.8534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.479 g/mol  logS: -5.59972  SlogP: 3.4104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875111  Sterimol/B1: 2.10721  Sterimol/B2: 3.33287  Sterimol/B3: 4.99392
  Sterimol/B4: 8.27847  Sterimol/L: 17.7539 
 
 Surface and Volume Properties
  Accessible surface: 629.381  Positive charged surface: 422.061  Negative charged surface: 207.32  Volume: 361.125
  Hydrophobic surface: 469.037  Hydrophilic surface: 160.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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: no related molecules available.