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CHEMDIV-ZINC06802457

 MMsINC code: MMs01029511
Type: Neutral
Formula: C18H18N2O3S
SMILES:   S1CCN(c2cc(ccc12)C(=O)NCc1cc2OCOc2cc1)C
InChI:   InChI=1/C18H18N2O3S/c1-20-6-7-24-17-5-3-13(9-14(17)20)18(21)19-10-12-2-4-15-16(8-12)23-11-22-15/h2-5,8-9H,6-7,10-11H2,1H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.419 g/mol  logS: -4.35166  SlogP: 3.1536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390767  Sterimol/B1: 2.26102  Sterimol/B2: 3.27226  Sterimol/B3: 4.29057
  Sterimol/B4: 6.64153  Sterimol/L: 18.1947 
 
 Surface and Volume Properties
  Accessible surface: 587.84  Positive charged surface: 396.032  Negative charged surface: 191.808  Volume: 313.5
  Hydrophobic surface: 436.3  Hydrophilic surface: 151.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.