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CHEMDIV-ZINC06901380

 MMsINC code: MMs01059259
Type: Neutral
Formula: C21H29N3O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc2c(n(cc2)CC(=O)NC2CCC(CC2)C)cc1
InChI:   InChI=1/C21H29N3O3S/c1-16-4-6-18(7-5-16)22-21(25)15-23-13-10-17-14-19(8-9-20(17)23)28(26,27)24-11-2-3-12-24/h8-10,13-14,16,18H,2-7,11-12,15H2,1H3,(H,22,25)/t16-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.547 g/mol  logS: -4.19366  SlogP: 3.3871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05683  Sterimol/B1: 2.41829  Sterimol/B2: 2.67459  Sterimol/B3: 5.21503
  Sterimol/B4: 8.51119  Sterimol/L: 18.6352 
 
 Surface and Volume Properties
  Accessible surface: 677.366  Positive charged surface: 455.946  Negative charged surface: 216.307  Volume: 388.375
  Hydrophobic surface: 554.665  Hydrophilic surface: 122.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.