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CHEMDIV-ZINC06998506

MMsINC code: MMs01068819

Type: Neutral
Formula: C19H26N2O4S2
SMILES:   S1CC(=O)Nc2cc(S(=O)(=O)CC(C(=O)NC3CCCCCC3)C)ccc12
InChI:   InChI=1/C19H26N2O4S2/c1-13(19(23)20-14-6-4-2-3-5-7-14)12-27(24,25)15-8-9-17-16(10-15)21-18(22)11-26-17/h8-10,13-14H,2-7,11-12H2,1H3,(H,20,23)(H,21,22)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=69.3514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.559 g/mol  logS: -5.14052  SlogP: 2.9796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631121  Sterimol/B1: 1.969  Sterimol/B2: 3.20155  Sterimol/B3: 6.10172
  Sterimol/B4: 6.47044  Sterimol/L: 19.8122 
 
 Surface and Volume Properties
  Accessible surface: 655.526  Positive charged surface: 405.337  Negative charged surface: 250.189  Volume: 369.875
  Hydrophobic surface: 445.342  Hydrophilic surface: 210.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.