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OTAVA-ZINC01981001

 MMsINC code: MMs02576426
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+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7121 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: 0.051471  Sterimol/B1: 3.26889  Sterimol/B2: 3.77637  Sterimol/B3: 5.47958
  Sterimol/B4: 6.98589  Sterimol/L: 19.7259 
 
 Surface and Volume Properties
  Accessible surface: 659.328  Positive charged surface: 435.196  Negative charged surface: 224.132  Volume: 369
  Hydrophobic surface: 527.063  Hydrophilic surface: 132.265
 
 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.