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PUBCHEM-ZINC04518564

 MMsINC code: MMs03127504
Type: Neutral
Formula: C20H21N3O3S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1cc2c(cc1)cccc2)CCCOC
InChI:   InChI=1/C20H21N3O3S/c1-26-11-4-10-23(14-18(24)22-20-21-9-12-27-20)19(25)17-8-7-15-5-2-3-6-16(15)13-17/h2-3,5-9,12-13H,4,10-11,14H2,1H3,(H,21,22,24)

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Potential Energy
Epot(MMFF94)=100.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.472 g/mol  logS: -5.11511  SlogP: 3.4137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509889  Sterimol/B1: 2.71834  Sterimol/B2: 4.04544  Sterimol/B3: 4.27704
  Sterimol/B4: 10.3814  Sterimol/L: 17.3964 
 
 Surface and Volume Properties
  Accessible surface: 655.131  Positive charged surface: 418.849  Negative charged surface: 225.826  Volume: 359.625
  Hydrophobic surface: 555.748  Hydrophilic surface: 99.383
 
 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.