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PUBCHEM-ZINC06083540

 MMsINC code: MMs03533617
Type: Neutral
Formula: C21H20N5O2S+
SMILES:   s1cccc1-c1n(c2[n+](c3c([nH]2)N(C)C(=O)N(C)C3=O)c1)CCc1ccccc1
InChI:   InChI=1/C21H19N5O2S/c1-23-18-17(19(27)24(2)21(23)28)26-13-15(16-9-6-12-29-16)25(20(26)22-18)11-10-14-7-4-3-5-8-14/h3-9,12-13H,10-11H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=67.5246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.49 g/mol  logS: -5.19793  SlogP: 3.43427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183446  Sterimol/B1: 2.4354  Sterimol/B2: 2.82353  Sterimol/B3: 3.14481
  Sterimol/B4: 10.6632  Sterimol/L: 17.1158 
 
 Surface and Volume Properties
  Accessible surface: 641.123  Positive charged surface: 428.963  Negative charged surface: 212.16  Volume: 371.5
  Hydrophobic surface: 503.218  Hydrophilic surface: 137.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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.