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CHEMDIV-ZINC02941578

 MMsINC code: MMs00895664
Type: Neutral
Formula: C20H21N3O3S
SMILES:   S(CC(=O)c1cc(O)c(O)cc1)c1nc(NCCCC)c2c(n1)cccc2
InChI:   InChI=1/C20H21N3O3S/c1-2-3-10-21-19-14-6-4-5-7-15(14)22-20(23-19)27-12-18(26)13-8-9-16(24)17(25)11-13/h4-9,11,24-25H,2-3,10,12H2,1H3,(H,21,22,23)

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Potential Energy
Epot(MMFF94)=63.7978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.472 g/mol  logS: -6.28483  SlogP: 4.228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00701321  Sterimol/B1: 2.38397  Sterimol/B2: 2.4796  Sterimol/B3: 2.51165
  Sterimol/B4: 9.42901  Sterimol/L: 20.4876 
 
 Surface and Volume Properties
  Accessible surface: 680.202  Positive charged surface: 416.953  Negative charged surface: 257.713  Volume: 361.125
  Hydrophobic surface: 444.237  Hydrophilic surface: 235.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.