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CHEMSTAR-ZINC02757435

 MMsINC code: MMs01082178
Type: Neutral
Formula: C20H22N2O3S
SMILES:   s1c(ccc1C)C1NC(=O)N(C)C(C)=C1C(OCCc1ccccc1)=O
InChI:   InChI=1/C20H22N2O3S/c1-13-9-10-16(26-13)18-17(14(2)22(3)20(24)21-18)19(23)25-12-11-15-7-5-4-6-8-15/h4-10,18H,11-12H2,1-3H3,(H,21,24)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=58.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.473 g/mol  logS: -4.361  SlogP: 3.90799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938769  Sterimol/B1: 2.1919  Sterimol/B2: 2.53761  Sterimol/B3: 4.81452
  Sterimol/B4: 9.79893  Sterimol/L: 16.927 
 
 Surface and Volume Properties
  Accessible surface: 624.426  Positive charged surface: 385.159  Negative charged surface: 239.267  Volume: 354.125
  Hydrophobic surface: 539.108  Hydrophilic surface: 85.318
 
 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.