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ASINEX-ZINC00791306

 MMsINC code: MMs00164980
Type: Neutral
Formula: C21H23N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)N1CCCCC1)C2=O)-c1cc(C)c(cc1)C
InChI:   InChI=1/C21H23N3O2S/c1-14-6-7-16(10-15(14)2)17-12-27-20-19(17)21(26)24(13-22-20)11-18(25)23-8-4-3-5-9-23/h6-7,10,12-13H,3-5,8-9,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.5 g/mol  logS: -6.1417  SlogP: 4.16004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608549  Sterimol/B1: 2.04417  Sterimol/B2: 3.49765  Sterimol/B3: 3.97184
  Sterimol/B4: 9.90306  Sterimol/L: 17.4219 
 
 Surface and Volume Properties
  Accessible surface: 640.258  Positive charged surface: 410.615  Negative charged surface: 229.643  Volume: 363.5
  Hydrophobic surface: 558.961  Hydrophilic surface: 81.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.