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ENAMINE-ZINC06784485

 MMsINC code: MMs01695670
Type: Neutral
Formula: C21H27N3O4S
SMILES:   S(=O)(=O)(NCC(N1CCCC1)c1ccc(OC)cc1)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C21H27N3O4S/c1-16(25)23-18-7-11-20(12-8-18)29(26,27)22-15-21(24-13-3-4-14-24)17-5-9-19(28-2)10-6-17/h5-12,21-22H,3-4,13-15H2,1-2H3,(H,23,25)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.53 g/mol  logS: -3.70086  SlogP: 2.8645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665984  Sterimol/B1: 3.54783  Sterimol/B2: 4.2452  Sterimol/B3: 5.22132
  Sterimol/B4: 6.43688  Sterimol/L: 19.9599 
 
 Surface and Volume Properties
  Accessible surface: 702.297  Positive charged surface: 465.727  Negative charged surface: 236.57  Volume: 391.25
  Hydrophobic surface: 569.508  Hydrophilic surface: 132.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01695671
ENAMINE-ZINC06784485