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ENAMINE-ZINC03226273

 MMsINC code: MMs01316254
Type: Neutral
Formula: C26H29N3O4S2
SMILES:   s1cccc1S(=O)(=O)N(C)c1ccc(OCC(=O)N2C3C(c4cc(ccc24)C)CN(CC3)C
)cc1
InChI:   InChI=1/C26H29N3O4S2/c1-18-6-11-23-21(15-18)22-16-27(2)13-12-24(22)29(23)25(30)17-33-20-9-7-19(8-10-20)28(3)35(31,32)26-5-4-14-34-26/h4-11,14-15,22,24H,12-13,16-17H2,1-3H3/t22-,24-/m1/s1

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Potential Energy
Epot(MMFF94)=151.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.667 g/mol  logS: -5.80898  SlogP: 4.09492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049275  Sterimol/B1: 2.26913  Sterimol/B2: 3.93729  Sterimol/B3: 4.30711
  Sterimol/B4: 10.3045  Sterimol/L: 20.224 
 
 Surface and Volume Properties
  Accessible surface: 784.561  Positive charged surface: 485.319  Negative charged surface: 299.243  Volume: 467
  Hydrophobic surface: 691.866  Hydrophilic surface: 92.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01316255
ENAMINE-ZINC03226273