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NCID-ZINC05706588

 MMsINC code: MMs02487298
Type: Neutral
Formula: C27H29N3O4S
SMILES:   S(Cc1ccccc1)CC(NC(OCc1ccccc1)=O)C(=O)NC(Cc1ccccc1)C(=O)N
InChI:   InChI=1/C27H29N3O4S/c28-25(31)23(16-20-10-4-1-5-11-20)29-26(32)24(19-35-18-22-14-8-3-9-15-22)30-27(33)34-17-21-12-6-2-7-13-21/h1-15,23-24H,16-19H2,(H2,28,31)(H,29,32)(H,30,33)/t23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.612 g/mol  logS: -6.64811  SlogP: 3.96037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100468  Sterimol/B1: 2.76718  Sterimol/B2: 5.94558  Sterimol/B3: 6.51
  Sterimol/B4: 8.79661  Sterimol/L: 17.4461 
 
 Surface and Volume Properties
  Accessible surface: 828.808  Positive charged surface: 484.871  Negative charged surface: 343.936  Volume: 473.875
  Hydrophobic surface: 636.727  Hydrophilic surface: 192.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.