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OTAVA-ZINC01980823

 MMsINC code: MMs02576370
Type: Neutral
Formula: C22H25N3O2S
SMILES:   s1c2CC(CCc2c2c1N=CN(C(C(=O)Nc1ccc(cc1)CC)C)C2=O)C
InChI:   InChI=1/C22H25N3O2S/c1-4-15-6-8-16(9-7-15)24-20(26)14(3)25-12-23-21-19(22(25)27)17-10-5-13(2)11-18(17)28-21/h6-9,12-14H,4-5,10-11H2,1-3H3,(H,24,26)/t13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=77.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -6.86356  SlogP: 4.57801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499251  Sterimol/B1: 2.1577  Sterimol/B2: 4.0223  Sterimol/B3: 4.53515
  Sterimol/B4: 7.40109  Sterimol/L: 20.3766 
 
 Surface and Volume Properties
  Accessible surface: 675.252  Positive charged surface: 434.413  Negative charged surface: 240.839  Volume: 381.5
  Hydrophobic surface: 529.515  Hydrophilic surface: 145.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.