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ASINEX-ZINC01329676

 MMsINC code: MMs00236768
Type: Neutral
Formula: C25H23N5O2S2
SMILES:   s1c2cc(OCC)ccc2nc1NC(=O)CSc1ncc(cc1)-c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C25H23N5O2S2/c1-4-32-17-6-7-18-21(11-17)34-25(29-18)30-22(31)13-33-23-8-5-16(12-26-23)24-27-19-9-14(2)15(3)10-20(19)28-24/h5-12H,4,13H2,1-3H3,(H,27,28)(H,29,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.624 g/mol  logS: -9.17347  SlogP: 5.98094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00207373  Sterimol/B1: 2.3745  Sterimol/B2: 2.51434  Sterimol/B3: 4.20698
  Sterimol/B4: 5.33713  Sterimol/L: 28.7628 
 
 Surface and Volume Properties
  Accessible surface: 826.635  Positive charged surface: 499.615  Negative charged surface: 327.019  Volume: 447
  Hydrophobic surface: 637.182  Hydrophilic surface: 189.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.