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CHEMDIV-ZINC04684917

 MMsINC code: MMs00941914
Type: Neutral
Formula: C20H22N4O3S
SMILES:   s1c2N=C(NC(=O)c2c(C)c1C(=O)N1CCN(CC1)c1ccc(OC)cc1)C
InChI:   InChI=1/C20H22N4O3S/c1-12-16-18(25)21-13(2)22-19(16)28-17(12)20(26)24-10-8-23(9-11-24)14-4-6-15(27-3)7-5-14/h4-7H,8-11H2,1-3H3,(H,21,22,25)

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Potential Energy
Epot(MMFF94)=153.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.487 g/mol  logS: -4.43832  SlogP: 2.82082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831288  Sterimol/B1: 2.61402  Sterimol/B2: 3.08702  Sterimol/B3: 5.99252
  Sterimol/B4: 6.76092  Sterimol/L: 19.6964 
 
 Surface and Volume Properties
  Accessible surface: 646.117  Positive charged surface: 426.613  Negative charged surface: 219.504  Volume: 360.875
  Hydrophobic surface: 513.757  Hydrophilic surface: 132.36
 
 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.