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OTAVA-ZINC05550603

 MMsINC code: MMs02600272
Type: Neutral
Formula: C23H21N3O3S
SMILES:   s1c2N=CN(C(C(=O)Nc3ccc(OCC)cc3)C)C(=O)c2cc1-c1ccccc1
InChI:   InChI=1/C23H21N3O3S/c1-3-29-18-11-9-17(10-12-18)25-21(27)15(2)26-14-24-22-19(23(26)28)13-20(30-22)16-7-5-4-6-8-16/h4-15H,3H2,1-2H3,(H,25,27)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=97.0732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.505 g/mol  logS: -7.04316  SlogP: 4.9566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343101  Sterimol/B1: 2.10917  Sterimol/B2: 4.10733  Sterimol/B3: 4.21878
  Sterimol/B4: 8.02438  Sterimol/L: 23.3206 
 
 Surface and Volume Properties
  Accessible surface: 711.193  Positive charged surface: 392.69  Negative charged surface: 318.503  Volume: 389.375
  Hydrophobic surface: 570.743  Hydrophilic surface: 140.45
 
 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.