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ENAMINE-ZINC06625756

 MMsINC code: MMs01687376
Type: Neutral
Formula: C21H26N2O3S2
SMILES:   s1c2CCCCc2cc1C(=O)N1CCN(S(=O)(=O)c2ccc(cc2C)C)CC1
InChI:   InChI=1/C21H26N2O3S2/c1-15-7-8-20(16(2)13-15)28(25,26)23-11-9-22(10-12-23)21(24)19-14-17-5-3-4-6-18(17)27-19/h7-8,13-14H,3-6,9-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.582 g/mol  logS: -4.81163  SlogP: 3.39038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808032  Sterimol/B1: 2.53596  Sterimol/B2: 2.55059  Sterimol/B3: 6.01559
  Sterimol/B4: 7.71045  Sterimol/L: 18.813 
 
 Surface and Volume Properties
  Accessible surface: 662.899  Positive charged surface: 424.821  Negative charged surface: 238.079  Volume: 382.125
  Hydrophobic surface: 578.491  Hydrophilic surface: 84.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.