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ENAMINE-ZINC05931206

 MMsINC code: MMs01645353
Type: Neutral
Formula: C23H29N3O2S
SMILES:   S(CCC(NC(=O)c1ccccc1C)C(=O)N1CCN(CC1)c1ccccc1)C
InChI:   InChI=1/C23H29N3O2S/c1-18-8-6-7-11-20(18)22(27)24-21(12-17-29-2)23(28)26-15-13-25(14-16-26)19-9-4-3-5-10-19/h3-11,21H,12-17H2,1-2H3,(H,24,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.57 g/mol  logS: -5.13575  SlogP: 3.19532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618381  Sterimol/B1: 2.22114  Sterimol/B2: 5.44963  Sterimol/B3: 5.91572
  Sterimol/B4: 6.2001  Sterimol/L: 20.0359 
 
 Surface and Volume Properties
  Accessible surface: 709.241  Positive charged surface: 430.667  Negative charged surface: 278.574  Volume: 409.25
  Hydrophobic surface: 615.998  Hydrophilic surface: 93.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.