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CHEMDIV-ZINC06901484

 MMsINC code: MMs01059319
Type: Neutral
Formula: C20H29N3O3S
SMILES:   S(=O)(=O)(N1CCCCCC1)c1cc2c(n(cc2)CC(=O)NC(CC)C)cc1
InChI:   InChI=1/C20H29N3O3S/c1-3-16(2)21-20(24)15-22-13-10-17-14-18(8-9-19(17)22)27(25,26)23-11-6-4-5-7-12-23/h8-10,13-14,16H,3-7,11-12,15H2,1-2H3,(H,21,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.536 g/mol  logS: -3.46703  SlogP: 3.3871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363408  Sterimol/B1: 2.32191  Sterimol/B2: 3.26611  Sterimol/B3: 4.25573
  Sterimol/B4: 8.63339  Sterimol/L: 18.8145 
 
 Surface and Volume Properties
  Accessible surface: 661.181  Positive charged surface: 435.746  Negative charged surface: 219.586  Volume: 379.5
  Hydrophobic surface: 529.403  Hydrophilic surface: 131.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.