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NCID-ZINC04983350

 MMsINC code: MMs02423713
Type: Neutral
Formula: C25H27NO4S2
SMILES:   s1cccc1C(SCC(NC(OC(C)(C)C)=O)C(O)=O)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H27NO4S2/c1-24(2,3)30-23(29)26-20(22(27)28)17-32-25(21-15-10-16-31-21,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-16,20H,17H2,1-3H3,(H,26,29)(H,27,28)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=132.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.626 g/mol  logS: -6.91965  SlogP: 6.0626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205337  Sterimol/B1: 5.04043  Sterimol/B2: 5.88129  Sterimol/B3: 6.35914
  Sterimol/B4: 7.13848  Sterimol/L: 15.4585 
 
 Surface and Volume Properties
  Accessible surface: 735.005  Positive charged surface: 421.161  Negative charged surface: 313.844  Volume: 443.75
  Hydrophobic surface: 558.942  Hydrophilic surface: 176.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02423714
NCID-ZINC04983350