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ENAMINE-ZINC03456585

 MMsINC code: MMs01454360
Type: Neutral
Formula: C26H30N2O3S2
SMILES:   S(=O)(=O)(NC(CCSC)C(=O)NC(c1ccccc1)c1ccccc1)c1ccc(cc1C)C
InChI:   InChI=1/C26H30N2O3S2/c1-19-14-15-24(20(2)18-19)33(30,31)28-23(16-17-32-3)26(29)27-25(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-15,18,23,25,28H,16-17H2,1-3H3,(H,27,29)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.669 g/mol  logS: -6.75927  SlogP: 4.70474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213602  Sterimol/B1: 2.04182  Sterimol/B2: 2.81328  Sterimol/B3: 5.94586
  Sterimol/B4: 13.6322  Sterimol/L: 14.7276 
 
 Surface and Volume Properties
  Accessible surface: 736.984  Positive charged surface: 417.419  Negative charged surface: 319.566  Volume: 463.125
  Hydrophobic surface: 626.342  Hydrophilic surface: 110.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.