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ENAMINE-ZINC03565428

 MMsINC code: MMs01511093
Type: Neutral
Formula: C22H25N3O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)CNC(=O)c1ccccc1C)\C=C\c1ccccc1
InChI:   InChI=1/C22H25N3O4S/c1-18-7-5-6-10-20(18)22(27)23-17-21(26)24-12-14-25(15-13-24)30(28,29)16-11-19-8-3-2-4-9-19/h2-11,16H,12-15,17H2,1H3,(H,23,27)/b16-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.525 g/mol  logS: -4.14486  SlogP: 1.86972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596508  Sterimol/B1: 2.40131  Sterimol/B2: 2.99953  Sterimol/B3: 5.82067
  Sterimol/B4: 7.80607  Sterimol/L: 21.3833 
 
 Surface and Volume Properties
  Accessible surface: 718.89  Positive charged surface: 425.792  Negative charged surface: 293.098  Volume: 397.125
  Hydrophobic surface: 599.914  Hydrophilic surface: 118.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.