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MAYBRIDGE-ZINC01046840

 MMsINC code: MMs02156613
Type: Neutral
Formula: C23H18N4O3S
SMILES:   s1cc(nc1CN1N=C(c2c(cccc2)C1=O)CC(OCC)=O)-c1ccc(cc1)C#N
InChI:   InChI=1/C23H18N4O3S/c1-2-30-22(28)11-19-17-5-3-4-6-18(17)23(29)27(26-19)13-21-25-20(14-31-21)16-9-7-15(12-24)8-10-16/h3-10,14H,2,11,13H2,1H3

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Potential Energy
Epot(MMFF94)=112.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.488 g/mol  logS: -5.91822  SlogP: 4.26148  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105861  Sterimol/B1: 2.04751  Sterimol/B2: 4.18193  Sterimol/B3: 4.20828
  Sterimol/B4: 12.0327  Sterimol/L: 17.9434 
 
 Surface and Volume Properties
  Accessible surface: 708.847  Positive charged surface: 407.659  Negative charged surface: 301.188  Volume: 395.125
  Hydrophobic surface: 528.999  Hydrophilic surface: 179.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.