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CHEMDIV-ZINC00958804

 MMsINC code: MMs00860506
Type: Neutral
Formula: C20H22N4O3S
SMILES:   s1c2CC(CCc2c2c1N=NN(CC(=O)Nc1ccccc1OCC)C2=O)C
InChI:   InChI=1/C20H22N4O3S/c1-3-27-15-7-5-4-6-14(15)21-17(25)11-24-20(26)18-13-9-8-12(2)10-16(13)28-19(18)22-23-24/h4-7,12H,3,8-11H2,1-2H3,(H,21,25)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=99.8956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.487 g/mol  logS: -5.69778  SlogP: 4.36474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787473  Sterimol/B1: 2.12801  Sterimol/B2: 3.77765  Sterimol/B3: 5.21291
  Sterimol/B4: 7.77965  Sterimol/L: 18.5042 
 
 Surface and Volume Properties
  Accessible surface: 670.83  Positive charged surface: 424.47  Negative charged surface: 246.361  Volume: 364.625
  Hydrophobic surface: 558.257  Hydrophilic surface: 112.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.