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ASINEX-ZINC00913538

 MMsINC code: MMs00217118
Type: Neutral
Formula: C24H21N5O3S2
SMILES:   s1nc2c(n1)ccc(C)c2S(=O)(=O)N(CC1=Cc2c(NC1=O)c(ccc2)C)Cc1cccn
c1
InChI:   InChI=1/C24H21N5O3S2/c1-15-5-3-7-18-11-19(24(30)26-21(15)18)14-29(13-17-6-4-10-25-12-17)34(31,32)23-16(2)8-9-20-22(23)28-33-27-20/h3-12H,13-14H2,1-2H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.596 g/mol  logS: -5.27313  SlogP: 4.19614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145807  Sterimol/B1: 2.08709  Sterimol/B2: 3.04644  Sterimol/B3: 6.46354
  Sterimol/B4: 8.68479  Sterimol/L: 16.1966 
 
 Surface and Volume Properties
  Accessible surface: 639.639  Positive charged surface: 394.535  Negative charged surface: 245.104  Volume: 427.375
  Hydrophobic surface: 464.941  Hydrophilic surface: 174.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.