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OTAVA-ZINC01981000

 MMsINC code: MMs02576425
Type: Neutral
Formula: C21H23N3O3S
SMILES:   s1c2CC(CCc2c2c1N=CN(C(C(=O)Nc1ccc(OC)cc1)C)C2=O)C
InChI:   InChI=1/C21H23N3O3S/c1-12-4-9-16-17(10-12)28-20-18(16)21(26)24(11-22-20)13(2)19(25)23-14-5-7-15(27-3)8-6-14/h5-8,11-13H,4,9-10H2,1-3H3,(H,23,25)/t12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=83.2257 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: 0.0461617  Sterimol/B1: 3.29631  Sterimol/B2: 3.42045  Sterimol/B3: 5.45843
  Sterimol/B4: 6.34036  Sterimol/L: 21.2401 
 
 Surface and Volume Properties
  Accessible surface: 662.418  Positive charged surface: 434.774  Negative charged surface: 227.644  Volume: 369.75
  Hydrophobic surface: 527.092  Hydrophilic surface: 135.326
 
 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.