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CHEMDIV-ZINC06867396

 MMsINC code: MMs01048926
Type: Neutral
Formula: C21H27N3O4S
SMILES:   S(CC(=O)NCC1OCCC1)c1c2c(n(c1)CC(=O)N1CCOCC1)cccc2
InChI:   InChI=1/C21H27N3O4S/c25-20(22-12-16-4-3-9-28-16)15-29-19-13-24(18-6-2-1-5-17(18)19)14-21(26)23-7-10-27-11-8-23/h1-2,5-6,13,16H,3-4,7-12,14-15H2,(H,22,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.53 g/mol  logS: -3.81584  SlogP: 2.1538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367628  Sterimol/B1: 2.51707  Sterimol/B2: 3.28704  Sterimol/B3: 4.03004
  Sterimol/B4: 11.2873  Sterimol/L: 18.368 
 
 Surface and Volume Properties
  Accessible surface: 728.77  Positive charged surface: 525.748  Negative charged surface: 197.178  Volume: 393.875
  Hydrophobic surface: 596.584  Hydrophilic surface: 132.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.