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CHEMDIV-ZINC06745007

 MMsINC code: MMs01008808
Type: Neutral
Formula: C23H25N3O3S
SMILES:   S(C)c1ccc(cc1)C1N(CCCOCC)C(=O)c2[nH]nc(c12)-c1ccccc1O
InChI:   InChI=1/C23H25N3O3S/c1-3-29-14-6-13-26-22(15-9-11-16(30-2)12-10-15)19-20(24-25-21(19)23(26)28)17-7-4-5-8-18(17)27/h4-5,7-12,22,27H,3,6,13-14H2,1-2H3,(H,24,25)/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=123.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -5.63053  SlogP: 4.5715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110435  Sterimol/B1: 3.74165  Sterimol/B2: 4.16301  Sterimol/B3: 6.19346
  Sterimol/B4: 6.26979  Sterimol/L: 18.2865 
 
 Surface and Volume Properties
  Accessible surface: 679.548  Positive charged surface: 432.705  Negative charged surface: 246.843  Volume: 399.75
  Hydrophobic surface: 466.478  Hydrophilic surface: 213.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.