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NCID-ZINC01728242

 MMsINC code: MMs02351668
Type: Neutral
Formula: C23H26N2O4S
SMILES:   S(Cc1ccccc1)C(NC(=O)Cc1ccccc1)C(=O)NC(=C(C)C)C(OC)=O
InChI:   InChI=1/C23H26N2O4S/c1-16(2)20(23(28)29-3)25-21(27)22(30-15-18-12-8-5-9-13-18)24-19(26)14-17-10-6-4-7-11-17/h4-13,22H,14-15H2,1-3H3,(H,24,26)(H,25,27)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.537 g/mol  logS: -5.40941  SlogP: 3.45427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564872  Sterimol/B1: 2.57115  Sterimol/B2: 4.46081  Sterimol/B3: 6.69113
  Sterimol/B4: 9.16063  Sterimol/L: 17.0892 
 
 Surface and Volume Properties
  Accessible surface: 741.721  Positive charged surface: 464.436  Negative charged surface: 277.285  Volume: 416.5
  Hydrophobic surface: 627.389  Hydrophilic surface: 114.332
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.