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CHEMDIV-ZINC02476966

 MMsINC code: MMs00879853
Type: Neutral
Formula: C18H21NO3S2
SMILES:   s1c2CC(CCc2c(C(OCC)=O)c1NC(=O)c1sccc1)CC
InChI:   InChI=1/C18H21NO3S2/c1-3-11-7-8-12-14(10-11)24-17(15(12)18(21)22-4-2)19-16(20)13-6-5-9-23-13/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,19,20)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=63.3986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.502 g/mol  logS: -5.95474  SlogP: 4.75344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357912  Sterimol/B1: 3.2831  Sterimol/B2: 3.4228  Sterimol/B3: 3.42298
  Sterimol/B4: 9.31337  Sterimol/L: 17.6043 
 
 Surface and Volume Properties
  Accessible surface: 620.787  Positive charged surface: 364.032  Negative charged surface: 256.755  Volume: 335.125
  Hydrophobic surface: 511.675  Hydrophilic surface: 109.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.