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ENAMINE-ZINC06939218

MMsINC code: MMs01714447

Type: Neutral
Formula: C20H23N3O3S
SMILES:   S1(=O)(=O)NC(N2C(=N1)CCCCC2)c1ccccc1OCc1ccccc1
InChI:   InChI=1/C20H23N3O3S/c24-27(25)21-19-13-5-2-8-14-23(19)20(22-27)17-11-6-7-12-18(17)26-15-16-9-3-1-4-10-16/h1,3-4,6-7,9-12,20,22H,2,5,8,13-15H2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=25.5491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.488 g/mol  logS: -3.92409  SlogP: 3.7486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113553  Sterimol/B1: 2.32056  Sterimol/B2: 3.60352  Sterimol/B3: 4.20412
  Sterimol/B4: 8.5584  Sterimol/L: 15.6579 
 
 Surface and Volume Properties
  Accessible surface: 600.968  Positive charged surface: 371.24  Negative charged surface: 229.728  Volume: 351.875
  Hydrophobic surface: 510.203  Hydrophilic surface: 90.765
 
 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.