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NCID-ZINC01703575

 MMsINC code: MMs02332602
Type: Neutral
Formula: C19H30N2O4S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(NC(OC2CC(CCC2C(C)C)C)=O)cc1
InChI:   InChI=1/C19H30N2O4S/c1-13(2)17-11-6-14(3)12-18(17)25-19(22)20-15-7-9-16(10-8-15)26(23,24)21(4)5/h7-10,13-14,17-18H,6,11-12H2,1-5H3,(H,20,22)/t14-,17-,18+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.525 g/mol  logS: -4.79592  SlogP: 3.9462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776464  Sterimol/B1: 2.33187  Sterimol/B2: 2.51313  Sterimol/B3: 6.01948
  Sterimol/B4: 7.68062  Sterimol/L: 17.937 
 
 Surface and Volume Properties
  Accessible surface: 647.322  Positive charged surface: 454.444  Negative charged surface: 192.877  Volume: 368
  Hydrophobic surface: 493.454  Hydrophilic surface: 153.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.