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ENAMINE-ZINC03456348

 MMsINC code: MMs01454256
Type: Neutral
Formula: C21H24N4O4S2
SMILES:   s1cccc1S(=O)(=O)N1CCN(CC1)C(=O)C(NC(=O)C)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H24N4O4S2/c1-15(26)23-19(13-16-14-22-18-6-3-2-5-17(16)18)21(27)24-8-10-25(11-9-24)31(28,29)20-7-4-12-30-20/h2-7,12,14,19,22H,8-11,13H2,1H3,(H,23,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.579 g/mol  logS: -3.77807  SlogP: 1.80967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107877  Sterimol/B1: 2.42115  Sterimol/B2: 3.87301  Sterimol/B3: 4.57894
  Sterimol/B4: 10.6082  Sterimol/L: 15.9014 
 
 Surface and Volume Properties
  Accessible surface: 684.384  Positive charged surface: 380.109  Negative charged surface: 299.656  Volume: 406.875
  Hydrophobic surface: 530.944  Hydrophilic surface: 153.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.