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PUBCHEM-ZINC00690167

 MMsINC code: MMs02728375
Type: Neutral
Formula: C21H24N4O3S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)c1ccc(cc1)C)C1CC1)CC(=O)NC1CC1
InChI:   InChI=1/C21H24N4O3S/c1-13-2-4-14(5-3-13)20(28)25(17-8-9-17)11-19(27)24-21-23-16(12-29-21)10-18(26)22-15-6-7-15/h2-5,12,15,17H,6-11H2,1H3,(H,22,26)(H,23,24,27)

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Potential Energy
Epot(MMFF94)=185.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.514 g/mol  logS: -4.83202  SlogP: 2.51589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623233  Sterimol/B1: 1.969  Sterimol/B2: 4.11694  Sterimol/B3: 5.37271
  Sterimol/B4: 11.0406  Sterimol/L: 18.7369 
 
 Surface and Volume Properties
  Accessible surface: 724.412  Positive charged surface: 445.822  Negative charged surface: 278.59  Volume: 388.625
  Hydrophobic surface: 519.383  Hydrophilic surface: 205.029
 
 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.