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ASINEX-ZINC04133239

MMsINC code: MMs00309015

Type: Neutral
Formula: C20H27N3O4S
SMILES:   S=C(N(CC1=Cc2cc(OC)ccc2NC1=O)CCCO)NCC1OCCC1
InChI:   InChI=1/C20H27N3O4S/c1-26-16-5-6-18-14(11-16)10-15(19(25)22-18)13-23(7-3-8-24)20(28)21-12-17-4-2-9-27-17/h5-6,10-11,17,24H,2-4,7-9,12-13H2,1H3,(H,21,28)(H,22,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=75.8075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.519 g/mol  logS: -4.33079  SlogP: 1.7686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897931  Sterimol/B1: 3.71318  Sterimol/B2: 4.03265  Sterimol/B3: 4.98576
  Sterimol/B4: 9.09873  Sterimol/L: 16.5914 
 
 Surface and Volume Properties
  Accessible surface: 694.564  Positive charged surface: 510.77  Negative charged surface: 183.795  Volume: 384.5
  Hydrophobic surface: 513.011  Hydrophilic surface: 181.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.