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ENAMINE-ZINC00953217

 MMsINC code: MMs01236696
Type: Neutral
Formula: C21H25N3O5S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)N(C)c1ccccc1)c1ccc(NC(OC)=O)cc1
InChI:   InChI=1/C21H25N3O5S/c1-23(18-8-4-3-5-9-18)20(25)16-7-6-14-24(15-16)30(27,28)19-12-10-17(11-13-19)22-21(26)29-2/h3-5,8-13,16H,6-7,14-15H2,1-2H3,(H,22,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.513 g/mol  logS: -3.77665  SlogP: 2.9286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434833  Sterimol/B1: 3.75589  Sterimol/B2: 4.25371  Sterimol/B3: 4.35208
  Sterimol/B4: 6.92071  Sterimol/L: 20.149 
 
 Surface and Volume Properties
  Accessible surface: 699.584  Positive charged surface: 454.942  Negative charged surface: 244.641  Volume: 393
  Hydrophobic surface: 558.149  Hydrophilic surface: 141.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.