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CHEMDIV-ZINC07006359

 MMsINC code: MMs01071422
Type: Neutral
Formula: C19H29N3O4S2
SMILES:   s1cc(S(=O)(=O)NCC2CCC(CC2)C(=O)NC2CCCCC2)cc1C(=O)N
InChI:   InChI=1/C19H29N3O4S2/c20-18(23)17-10-16(12-27-17)28(25,26)21-11-13-6-8-14(9-7-13)19(24)22-15-4-2-1-3-5-15/h10,12-15,21H,1-9,11H2,(H2,20,23)(H,22,24)/t13-,14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.4693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.59 g/mol  logS: -3.71409  SlogP: 2.3806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10552  Sterimol/B1: 3.25745  Sterimol/B2: 4.57533  Sterimol/B3: 5.81008
  Sterimol/B4: 7.51058  Sterimol/L: 14.8357 
 
 Surface and Volume Properties
  Accessible surface: 684.245  Positive charged surface: 432.349  Negative charged surface: 251.896  Volume: 385.125
  Hydrophobic surface: 477.854  Hydrophilic surface: 206.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules: no related molecules available.