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ASINEX-ZINC00920022

 MMsINC code: MMs00220586
Type: Neutral
Formula: C21H23N3O3S
SMILES:   S=C(Nc1cc(OC)ccc1)N(CC1=Cc2cc(ccc2NC1=O)C)CCO
InChI:   InChI=1/C21H23N3O3S/c1-14-6-7-19-15(10-14)11-16(20(26)23-19)13-24(8-9-25)21(28)22-17-4-3-5-18(12-17)27-2/h3-7,10-12,25H,8-9,13H2,1-2H3,(H,22,28)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.499 g/mol  logS: -5.73178  SlogP: 3.03042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905961  Sterimol/B1: 2.02279  Sterimol/B2: 3.6376  Sterimol/B3: 4.71597
  Sterimol/B4: 10.4461  Sterimol/L: 16.5747 
 
 Surface and Volume Properties
  Accessible surface: 658.964  Positive charged surface: 443.863  Negative charged surface: 215.102  Volume: 373.625
  Hydrophobic surface: 506.676  Hydrophilic surface: 152.288
 
 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.