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ASINEX-ZINC04835010

 MMsINC code: MMs00376218
Type: Neutral
Formula: C20H29N3O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)N)c1cc(C(=O)NC2CCCCC2)c(cc1)C
InChI:   InChI=1/C20H29N3O4S/c1-14-7-8-17(13-18(14)20(25)22-16-5-3-2-4-6-16)28(26,27)23-11-9-15(10-12-23)19(21)24/h7-8,13,15-16H,2-6,9-12H2,1H3,(H2,21,24)(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.535 g/mol  logS: -3.97705  SlogP: 1.94352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131112  Sterimol/B1: 2.16193  Sterimol/B2: 3.02241  Sterimol/B3: 6.8449
  Sterimol/B4: 8.66553  Sterimol/L: 16.3453 
 
 Surface and Volume Properties
  Accessible surface: 662.26  Positive charged surface: 456.842  Negative charged surface: 205.418  Volume: 379.25
  Hydrophobic surface: 484.099  Hydrophilic surface: 178.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.