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IBS-ZINC05343778

 MMsINC code: MMs01940795
Type: Neutral
Formula: C22H23N3O3S
SMILES:   S(C)c1ccc(cc1)C1N(CCO)C(=O)c2[nH]nc(c12)-c1cc(cc(C)c1O)C
InChI:   InChI=1/C22H23N3O3S/c1-12-10-13(2)21(27)16(11-12)18-17-19(24-23-18)22(28)25(8-9-26)20(17)14-4-6-15(29-3)7-5-14/h4-7,10-11,20,26-27H,8-9H2,1-3H3,(H,23,24)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=122.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.51 g/mol  logS: -5.39076  SlogP: 3.75404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151375  Sterimol/B1: 2.54354  Sterimol/B2: 5.22532  Sterimol/B3: 6.30682
  Sterimol/B4: 8.52771  Sterimol/L: 15.1671 
 
 Surface and Volume Properties
  Accessible surface: 622.718  Positive charged surface: 402.232  Negative charged surface: 220.486  Volume: 383.75
  Hydrophobic surface: 426.112  Hydrophilic surface: 196.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.