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ASINEX-ZINC04131480

 MMsINC code: MMs00308060
Type: Neutral
Formula: C21H29N3O3S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)C1CCCCC1)NCCOC
InChI:   InChI=1/C21H29N3O3S/c1-26-11-10-22-21(28)24(17-6-4-3-5-7-17)14-16-12-15-8-9-18(27-2)13-19(15)23-20(16)25/h8-9,12-13,17H,3-7,10-11,14H2,1-2H3,(H,22,28)(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.547 g/mol  logS: -5.25032  SlogP: 3.1863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866054  Sterimol/B1: 2.10283  Sterimol/B2: 3.0201  Sterimol/B3: 4.80182
  Sterimol/B4: 11.7352  Sterimol/L: 17.2312 
 
 Surface and Volume Properties
  Accessible surface: 669.63  Positive charged surface: 516.06  Negative charged surface: 153.57  Volume: 390.375
  Hydrophobic surface: 564.085  Hydrophilic surface: 105.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.