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ASINEX-ZINC00891286

 MMsINC code: MMs00209506
Type: Neutral
Formula: C22H29N3O4S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCCOc1c2)CC1OCCC1)NCC(C)C
InChI:   InChI=1/C22H29N3O4S/c1-14(2)11-23-22(30)25(13-17-4-3-5-27-17)12-16-8-15-9-19-20(29-7-6-28-19)10-18(15)24-21(16)26/h8-10,14,17H,3-7,11-13H2,1-2H3,(H,23,30)(H,24,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.557 g/mol  logS: -5.26153  SlogP: 2.8048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17284  Sterimol/B1: 2.24101  Sterimol/B2: 4.31055  Sterimol/B3: 5.40337
  Sterimol/B4: 8.82677  Sterimol/L: 16.9432 
 
 Surface and Volume Properties
  Accessible surface: 676.512  Positive charged surface: 496.297  Negative charged surface: 180.216  Volume: 405.75
  Hydrophobic surface: 518.984  Hydrophilic surface: 157.528
 
 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.