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CHEMBRIDGE-ZINC04691554

 MMsINC code: MMs00777270
Type: Neutral
Formula: C21H23N5O2S
SMILES:   S(CC(=O)NCc1ccccc1)c1nnc(n1C)CNC(=O)c1cc(ccc1)C
InChI:   InChI=1/C21H23N5O2S/c1-15-7-6-10-17(11-15)20(28)23-13-18-24-25-21(26(18)2)29-14-19(27)22-12-16-8-4-3-5-9-16/h3-11H,12-14H2,1-2H3,(H,22,27)(H,23,28)

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Potential Energy
Epot(MMFF94)=57.9888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.514 g/mol  logS: -5.66077  SlogP: 3.35402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277398  Sterimol/B1: 3.54184  Sterimol/B2: 3.75504  Sterimol/B3: 3.962
  Sterimol/B4: 6.05869  Sterimol/L: 23.6155 
 
 Surface and Volume Properties
  Accessible surface: 744.307  Positive charged surface: 448.138  Negative charged surface: 296.17  Volume: 392.625
  Hydrophobic surface: 566.347  Hydrophilic surface: 177.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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.