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OTAVA-ZINC01104214

 MMsINC code: MMs02559093
Type: Neutral
Formula: C20H23N3OS
SMILES:   s1cc(c2c1ncnc2N1CC(OC(C1)C)C)-c1cc(C)c(cc1)C
InChI:   InChI=1/C20H23N3OS/c1-12-5-6-16(7-13(12)2)17-10-25-20-18(17)19(21-11-22-20)23-8-14(3)24-15(4)9-23/h5-7,10-11,14-15H,8-9H2,1-4H3/t14-,15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.49 g/mol  logS: -7.11146  SlogP: 4.58874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247706  Sterimol/B1: 3.24434  Sterimol/B2: 5.00583  Sterimol/B3: 5.32354
  Sterimol/B4: 7.04839  Sterimol/L: 13.5212 
 
 Surface and Volume Properties
  Accessible surface: 541.283  Positive charged surface: 342.824  Negative charged surface: 194.695  Volume: 339.75
  Hydrophobic surface: 428.634  Hydrophilic surface: 112.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.