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CHEMDIV-ZINC05135455

 MMsINC code: MMs00990958
Type: Neutral
Formula: C21H22N4O3S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3CC)CC(=O)NCc2ccccc2OCC)cc1
InChI:   InChI=1/C21H22N4O3S/c1-3-19-23-24(21(27)16-11-18-15(25(16)19)9-10-29-18)13-20(26)22-12-14-7-5-6-8-17(14)28-4-2/h5-11H,3-4,12-13H2,1-2H3,(H,22,26)

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Potential Energy
Epot(MMFF94)=93.2802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.498 g/mol  logS: -4.65443  SlogP: 3.7117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283031  Sterimol/B1: 2.3402  Sterimol/B2: 2.8631  Sterimol/B3: 3.63097
  Sterimol/B4: 9.04141  Sterimol/L: 19.4822 
 
 Surface and Volume Properties
  Accessible surface: 700.828  Positive charged surface: 416.057  Negative charged surface: 284.771  Volume: 381.625
  Hydrophobic surface: 552.113  Hydrophilic surface: 148.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.