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OTAVA-ZINC01961378

 MMsINC code: MMs02573297
Type: Neutral
Formula: C23H27N3O3S
SMILES:   s1c2CC(CCc2c2c1N=CN(CC(=O)Nc1ccccc1OC)C2=O)C(C)(C)C
InChI:   InChI=1/C23H27N3O3S/c1-23(2,3)14-9-10-15-18(11-14)30-21-20(15)22(28)26(13-24-21)12-19(27)25-16-7-5-6-8-17(16)29-4/h5-8,13-14H,9-12H2,1-4H3,(H,25,27)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=109.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.553 g/mol  logS: -7.14325  SlogP: 4.66194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726478  Sterimol/B1: 3.40495  Sterimol/B2: 4.21294  Sterimol/B3: 6.06446
  Sterimol/B4: 6.07817  Sterimol/L: 19.1346 
 
 Surface and Volume Properties
  Accessible surface: 694.431  Positive charged surface: 465.907  Negative charged surface: 228.524  Volume: 402
  Hydrophobic surface: 536.421  Hydrophilic surface: 158.01
 
 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.