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CHEMBRIDGE-ZINC00182964

 MMsINC code: MMs00593648
Type: Neutral
Formula: C18H18N2O3S
SMILES:   s1cc(cc1)C1NC(=O)N(C)C(C)=C1C(OCc1ccccc1)=O
InChI:   InChI=1/C18H18N2O3S/c1-12-15(17(21)23-10-13-6-4-3-5-7-13)16(14-8-9-24-11-14)19-18(22)20(12)2/h3-9,11,16H,10H2,1-2H3,(H,19,22)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=48.7554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.419 g/mol  logS: -3.83322  SlogP: 3.8235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972849  Sterimol/B1: 2.30007  Sterimol/B2: 3.26073  Sterimol/B3: 4.56743
  Sterimol/B4: 7.7605  Sterimol/L: 15.4902 
 
 Surface and Volume Properties
  Accessible surface: 549.826  Positive charged surface: 319.777  Negative charged surface: 230.049  Volume: 319.25
  Hydrophobic surface: 460.922  Hydrophilic surface: 88.904
 
 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.