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ASINEX-ZINC04127712

 MMsINC code: MMs00306550
Type: Neutral
Formula: C21H23N3O3S
SMILES:   S=C(Nc1ccccc1)N(CC1=Cc2c(NC1=O)cc(OC)cc2)CCCO
InChI:   InChI=1/C21H23N3O3S/c1-27-18-9-8-15-12-16(20(26)23-19(15)13-18)14-24(10-5-11-25)21(28)22-17-6-3-2-4-7-17/h2-4,6-9,12-13,25H,5,10-11,14H2,1H3,(H,22,28)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.499 g/mol  logS: -5.45963  SlogP: 3.1121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820528  Sterimol/B1: 3.2232  Sterimol/B2: 4.71001  Sterimol/B3: 5.92085
  Sterimol/B4: 7.30281  Sterimol/L: 16.861 
 
 Surface and Volume Properties
  Accessible surface: 663.902  Positive charged surface: 436.857  Negative charged surface: 227.046  Volume: 374.125
  Hydrophobic surface: 497.802  Hydrophilic surface: 166.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.