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PUBCHEM-ZINC03037387

 MMsINC code: MMs02984166
Type: Neutral
Formula: C24H32N2O3S
SMILES:   S=C(Nc1ccc(cc1)CC)N(Cc1ccc(OCC)cc1)C(CC(C)C)C(O)=O
InChI:   InChI=1/C24H32N2O3S/c1-5-18-7-11-20(12-8-18)25-24(30)26(22(23(27)28)15-17(3)4)16-19-9-13-21(14-10-19)29-6-2/h7-14,17,22H,5-6,15-16H2,1-4H3,(H,25,30)(H,27,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.597 g/mol  logS: -7.46567  SlogP: 5.61237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920206  Sterimol/B1: 2.23652  Sterimol/B2: 4.5861  Sterimol/B3: 4.97842
  Sterimol/B4: 11.6119  Sterimol/L: 17.5468 
 
 Surface and Volume Properties
  Accessible surface: 724.476  Positive charged surface: 458.365  Negative charged surface: 266.111  Volume: 429
  Hydrophobic surface: 523.746  Hydrophilic surface: 200.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules


MMs02984167
PUBCHEM-ZINC03037387