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CHEMDIV-ZINC06819239

 MMsINC code: MMs01042756
Type: Neutral
Formula: C22H29N3O3S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(n(c1)C)C(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C22H29N3O3S/c1-15-7-6-9-19(16(15)2)23-22(26)21-13-18(14-24(21)3)29(27,28)25-12-11-17-8-4-5-10-20(17)25/h4-5,8,10,13-16,19H,6-7,9,11-12H2,1-3H3,(H,23,26)/t15-,16-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.558 g/mol  logS: -4.13058  SlogP: 3.69017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791878  Sterimol/B1: 2.2236  Sterimol/B2: 5.09745  Sterimol/B3: 6.0516
  Sterimol/B4: 7.46842  Sterimol/L: 17.0421 
 
 Surface and Volume Properties
  Accessible surface: 678.986  Positive charged surface: 450.562  Negative charged surface: 228.423  Volume: 396.125
  Hydrophobic surface: 547.051  Hydrophilic surface: 131.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.