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ANALYTICONDISCOVERY-ZINC08294992

 MMsINC code: MMs00039076
Type: Neutral
Formula: C22H20N4O3S
SMILES:   s1cc(cc1)-c1cc2c(NC(=O)C3N(CC(NC(=O)c4n(ccc4)C)C3)C2=O)cc1
InChI:   InChI=1/C22H20N4O3S/c1-25-7-2-3-18(25)20(27)23-15-10-19-21(28)24-17-5-4-13(14-6-8-30-12-14)9-16(17)22(29)26(19)11-15/h2-9,12,15,19H,10-11H2,1H3,(H,23,27)(H,24,28)/t15-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=104.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.493 g/mol  logS: -4.63731  SlogP: 3.078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189565  Sterimol/B1: 3.03513  Sterimol/B2: 3.1923  Sterimol/B3: 3.73983
  Sterimol/B4: 8.03435  Sterimol/L: 21.0233 
 
 Surface and Volume Properties
  Accessible surface: 663.5  Positive charged surface: 363.234  Negative charged surface: 300.267  Volume: 381.125
  Hydrophobic surface: 513.182  Hydrophilic surface: 150.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.