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NCID-ZINC05699523

 MMsINC code: MMs02486256
Type: Neutral
Formula: C22H34N2O4S
SMILES:   S(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(OCC)=O
InChI:   InChI=1/C22H34N2O4S/c1-6-28-21(26)19(13-16(4)5)23-20(25)18(12-15(2)3)24-22(27)29-14-17-10-8-7-9-11-17/h7-11,15-16,18-19H,6,12-14H2,1-5H3,(H,23,25)(H,24,27)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.59 g/mol  logS: -6.60564  SlogP: 4.4045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114204  Sterimol/B1: 2.4987  Sterimol/B2: 4.26888  Sterimol/B3: 6.38311
  Sterimol/B4: 7.62873  Sterimol/L: 21.7133 
 
 Surface and Volume Properties
  Accessible surface: 761.191  Positive charged surface: 504.501  Negative charged surface: 256.69  Volume: 425.625
  Hydrophobic surface: 551.266  Hydrophilic surface: 209.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.