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ENAMINE-ZINC02660216

 MMsINC code: MMs01281661
Type: Neutral
Formula: C19H25N3O5S2
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)NCCc1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C19H25N3O5S2/c1-3-22(4-2)29(26,27)18-11-7-16(8-12-18)19(23)21-14-13-15-5-9-17(10-6-15)28(20,24)25/h5-12H,3-4,13-14H2,1-2H3,(H,21,23)(H2,20,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.557 g/mol  logS: -4.15497  SlogP: 1.33697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336644  Sterimol/B1: 2.5532  Sterimol/B2: 3.71652  Sterimol/B3: 4.5302
  Sterimol/B4: 6.70069  Sterimol/L: 22.4724 
 
 Surface and Volume Properties
  Accessible surface: 707.283  Positive charged surface: 400.874  Negative charged surface: 306.409  Volume: 391.5
  Hydrophobic surface: 436.235  Hydrophilic surface: 271.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01281662
ENAMINE-ZINC02660216