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CHEMDIV-ZINC02909262

 MMsINC code: MMs00889150
Type: Neutral
Formula: C20H23N3O3S2
SMILES:   s1c2c(N=C(SCC(=O)Nc3ccc(OCC)cc3)N(CCCC)C2=O)cc1
InChI:   InChI=1/C20H23N3O3S2/c1-3-5-11-23-19(25)18-16(10-12-27-18)22-20(23)28-13-17(24)21-14-6-8-15(9-7-14)26-4-2/h6-10,12H,3-5,11,13H2,1-2H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=63.5706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.554 g/mol  logS: -6.35819  SlogP: 4.7621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194623  Sterimol/B1: 2.18612  Sterimol/B2: 2.52931  Sterimol/B3: 4.20579
  Sterimol/B4: 11.6483  Sterimol/L: 20.5746 
 
 Surface and Volume Properties
  Accessible surface: 718.2  Positive charged surface: 441.409  Negative charged surface: 276.791  Volume: 384.5
  Hydrophobic surface: 562.344  Hydrophilic surface: 155.856
 
 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.