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ASINEX-ZINC04133171

 MMsINC code: MMs00308984
Type: Neutral
Formula: C20H27N3O4S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)CC1OCCC1)NCCOC
InChI:   InChI=1/C20H27N3O4S/c1-25-9-7-21-20(28)23(13-17-4-3-8-27-17)12-15-10-14-5-6-16(26-2)11-18(14)22-19(15)24/h5-6,10-11,17H,3-4,7-9,12-13H2,1-2H3,(H,21,28)(H,22,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.519 g/mol  logS: -4.4742  SlogP: 2.0326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13514  Sterimol/B1: 2.30251  Sterimol/B2: 2.38959  Sterimol/B3: 7.6548
  Sterimol/B4: 9.70553  Sterimol/L: 17.4321 
 
 Surface and Volume Properties
  Accessible surface: 693.543  Positive charged surface: 541.193  Negative charged surface: 152.35  Volume: 385.5
  Hydrophobic surface: 571.698  Hydrophilic surface: 121.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.