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ENAMINE-ZINC03584175

 MMsINC code: MMs01517895
Type: Tautomer
Formula: C21H25Cl2N3O3S
SMILES:   Clc1cc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(cc3)C(C)C)CC2)ccc1Cl
InChI:   InChI=1/C21H25Cl2N3O3S/c1-15(2)16-3-6-18(7-4-16)30(28,29)26-11-9-25(10-12-26)14-21(27)24-17-5-8-19(22)20(23)13-17/h3-8,13,15H,9-12,14H2,1-2H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.421 g/mol  logS: -6.31454  SlogP: 4.0618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736422  Sterimol/B1: 3.59745  Sterimol/B2: 3.87249  Sterimol/B3: 4.49999
  Sterimol/B4: 7.47033  Sterimol/L: 20.5937 
 
 Surface and Volume Properties
  Accessible surface: 723.484  Positive charged surface: 407.541  Negative charged surface: 315.943  Volume: 415.375
  Hydrophobic surface: 588.82  Hydrophilic surface: 134.664
 
 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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Parent related molecule:


MMs01517894
ENAMINE-ZINC03584175