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IFLAB-ZINC01792229

 MMsINC code: MMs01986531
Type: Neutral
Formula: C25H22N2O2S
SMILES:   s1cc(c2c1N=CN(C(C(=O)c1ccccc1)C)C2=O)-c1cc2CCCCc2cc1
InChI:   InChI=1/C25H22N2O2S/c1-16(23(28)18-8-3-2-4-9-18)27-15-26-24-22(25(27)29)21(14-30-24)20-12-11-17-7-5-6-10-19(17)13-20/h2-4,8-9,11-16H,5-7,10H2,1H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=88.6964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.529 g/mol  logS: -8.67583  SlogP: 5.68084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662105  Sterimol/B1: 2.19684  Sterimol/B2: 5.58158  Sterimol/B3: 6.04323
  Sterimol/B4: 6.38321  Sterimol/L: 17.8451 
 
 Surface and Volume Properties
  Accessible surface: 676.651  Positive charged surface: 382.895  Negative charged surface: 293.756  Volume: 395.125
  Hydrophobic surface: 589.033  Hydrophilic surface: 87.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.