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ENAMINE-ZINC03374755

 MMsINC code: MMs01403686
Type: Neutral
Formula: C20H21N3O2S2
SMILES:   s1c2c(nc1SCC(=O)NNC(=O)C(CCC)c1ccccc1)cccc2
InChI:   InChI=1/C20H21N3O2S2/c1-2-8-15(14-9-4-3-5-10-14)19(25)23-22-18(24)13-26-20-21-16-11-6-7-12-17(16)27-20/h3-7,9-12,15H,2,8,13H2,1H3,(H,22,24)(H,23,25)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=90.3012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.539 g/mol  logS: -7.21177  SlogP: 4.1197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270669  Sterimol/B1: 2.25608  Sterimol/B2: 2.47834  Sterimol/B3: 4.91345
  Sterimol/B4: 8.26227  Sterimol/L: 20.9602 
 
 Surface and Volume Properties
  Accessible surface: 694.493  Positive charged surface: 385.919  Negative charged surface: 308.574  Volume: 371.875
  Hydrophobic surface: 504.694  Hydrophilic surface: 189.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.