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OTAVA-ZINC05486082

 MMsINC code: MMs02598469
Type: Neutral
Formula: C21H23N3O3S
SMILES:   s1c2CC(CCc2c2c1N=CN(C(C(=O)Nc1ccccc1OC)C)C2=O)C
InChI:   InChI=1/C21H23N3O3S/c1-12-8-9-14-17(10-12)28-20-18(14)21(26)24(11-22-20)13(2)19(25)23-15-6-4-5-7-16(15)27-3/h4-7,11-13H,8-10H2,1-3H3,(H,23,25)/t12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=87.8574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.499 g/mol  logS: -5.9248  SlogP: 4.02424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508768  Sterimol/B1: 3.23242  Sterimol/B2: 4.93271  Sterimol/B3: 5.32694
  Sterimol/B4: 5.59315  Sterimol/L: 19.5281 
 
 Surface and Volume Properties
  Accessible surface: 656.278  Positive charged surface: 436.768  Negative charged surface: 219.51  Volume: 370.25
  Hydrophobic surface: 529.249  Hydrophilic surface: 127.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.