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CHEMDIV-ZINC05556683

 MMsINC code: MMs00996686
Type: Neutral
Formula: C20H21N3O3S
SMILES:   s1c2CCCCc2c2c1N=CN(CC(=O)Nc1cc(ccc1OC)C)C2=O
InChI:   InChI=1/C20H21N3O3S/c1-12-7-8-15(26-2)14(9-12)22-17(24)10-23-11-21-19-18(20(23)25)13-5-3-4-6-16(13)27-19/h7-9,11H,3-6,10H2,1-2H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=80.6003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.472 g/mol  logS: -5.55629  SlogP: 3.69816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550671  Sterimol/B1: 2.26716  Sterimol/B2: 3.67645  Sterimol/B3: 4.45431
  Sterimol/B4: 8.23997  Sterimol/L: 17.8254 
 
 Surface and Volume Properties
  Accessible surface: 642.303  Positive charged surface: 449.459  Negative charged surface: 192.844  Volume: 353.625
  Hydrophobic surface: 538.431  Hydrophilic surface: 103.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.