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MAYBRIDGE-ZINC01046837

 MMsINC code: MMs02156612
Type: Neutral
Formula: C23H21N3O3S
SMILES:   s1cc(nc1CN1N=C(c2c(cccc2)C1=O)CC(OCC)=O)-c1ccc(cc1)C
InChI:   InChI=1/C23H21N3O3S/c1-3-29-22(27)12-19-17-6-4-5-7-18(17)23(28)26(25-19)13-21-24-20(14-30-21)16-10-8-15(2)9-11-16/h4-11,14H,3,12-13H2,1-2H3

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Potential Energy
Epot(MMFF94)=109.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.505 g/mol  logS: -6.04121  SlogP: 4.69822  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0988098  Sterimol/B1: 2.05458  Sterimol/B2: 4.12856  Sterimol/B3: 4.4045
  Sterimol/B4: 12.0359  Sterimol/L: 17.3778 
 
 Surface and Volume Properties
  Accessible surface: 693.542  Positive charged surface: 412.097  Negative charged surface: 281.445  Volume: 391.625
  Hydrophobic surface: 597.806  Hydrophilic surface: 95.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.