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CHEMBRIDGE-ZINC01088937

 MMsINC code: MMs00659962
Type: Neutral
Formula: C22H20N4O3S
SMILES:   S1C(C)C(=O)N(C=2C(=O)N(N(C)C=2C)c2ccccc2)C12c1c(NC2=O)cccc1
InChI:   InChI=1/C22H20N4O3S/c1-13-18(20(28)26(24(13)3)15-9-5-4-6-10-15)25-19(27)14(2)30-22(25)16-11-7-8-12-17(16)23-21(22)29/h4-12,14H,1-3H3,(H,23,29)/t14-,22-/m1/s1

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Potential Energy
Epot(MMFF94)=176.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.493 g/mol  logS: -5.75627  SlogP: 3.192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218463  Sterimol/B1: 2.22085  Sterimol/B2: 4.35484  Sterimol/B3: 4.94793
  Sterimol/B4: 10.0355  Sterimol/L: 14.7515 
 
 Surface and Volume Properties
  Accessible surface: 618.271  Positive charged surface: 349.946  Negative charged surface: 268.325  Volume: 381.375
  Hydrophobic surface: 470.486  Hydrophilic surface: 147.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.