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NCID-ZINC05119245

 MMsINC code: MMs02442759
Type: Neutral
Formula: C34H36N2O4S2
SMILES:   S(=O)(NC(C(=O)NCC(OC(C)(C)C)=O)CSC(c1ccccc1)(c1ccccc1)c1cccc
c1)c1ccccc1
InChI:   InChI=1/C34H36N2O4S2/c1-33(2,3)40-31(37)24-35-32(38)30(36-42(39)29-22-14-7-15-23-29)25-41-34(26-16-8-4-9-17-26,27-18-10-5-11-19-27)28-20-12-6-13-21-28/h4-23,30,36H,24-25H2,1-3H3,(H,35,38)/t30-,42+/m0/s1

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Potential Energy
Epot(MMFF94)=248.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 600.804 g/mol  logS: -9.23029  SlogP: 6.1621  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.133228  Sterimol/B1: 5.29605  Sterimol/B2: 6.21328  Sterimol/B3: 6.38165
  Sterimol/B4: 10.5275  Sterimol/L: 19.5466 
 
 Surface and Volume Properties
  Accessible surface: 922.239  Positive charged surface: 562.266  Negative charged surface: 359.973  Volume: 571.875
  Hydrophobic surface: 768.354  Hydrophilic surface: 153.885
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.