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OTAVA-ZINC05550595

 MMsINC code: MMs02600268
Type: Neutral
Formula: C23H21N3O3S
SMILES:   s1cc(c2c1N=CN(C(C(=O)Nc1ccc(OCC)cc1)C)C2=O)-c1ccccc1
InChI:   InChI=1/C23H21N3O3S/c1-3-29-18-11-9-17(10-12-18)25-21(27)15(2)26-14-24-22-20(23(26)28)19(13-30-22)16-7-5-4-6-8-16/h4-15H,3H2,1-2H3,(H,25,27)/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.505 g/mol  logS: -7.07436  SlogP: 4.9566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081018  Sterimol/B1: 3.68711  Sterimol/B2: 5.15408  Sterimol/B3: 5.20584
  Sterimol/B4: 6.75035  Sterimol/L: 19.897 
 
 Surface and Volume Properties
  Accessible surface: 700.996  Positive charged surface: 400.882  Negative charged surface: 300.114  Volume: 389.625
  Hydrophobic surface: 576.288  Hydrophilic surface: 124.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.