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CHEMDIV-ZINC02960288

 MMsINC code: MMs00898632
Type: Neutral
Formula: C20H28N4O5S
SMILES:   S1(=O)(=O)NC(=Nc2c1cccc2)CC(CC(=O)N1CCN(CC1)C(OCC)=O)(C)C
InChI:   InChI=1/C20H28N4O5S/c1-4-29-19(26)24-11-9-23(10-12-24)18(25)14-20(2,3)13-17-21-15-7-5-6-8-16(15)30(27,28)22-17/h5-8H,4,9-14H2,1-3H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=64.5991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.533 g/mol  logS: -3.76527  SlogP: 2.1156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294329  Sterimol/B1: 3.23283  Sterimol/B2: 3.71615  Sterimol/B3: 3.96561
  Sterimol/B4: 6.25831  Sterimol/L: 21.7936 
 
 Surface and Volume Properties
  Accessible surface: 700.218  Positive charged surface: 468.651  Negative charged surface: 231.567  Volume: 394.25
  Hydrophobic surface: 499.233  Hydrophilic surface: 200.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.