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ASINEX-ZINC00879736

 MMsINC code: MMs00205336
Type: Neutral
Formula: C25H29N3O4S
SMILES:   S=C(Nc1ccc(OCC)cc1)N(CC1=Cc2c(NC1=O)cc(OC)cc2)CC1OCCC1
InChI:   InChI=1/C25H29N3O4S/c1-3-31-20-10-7-19(8-11-20)26-25(33)28(16-22-5-4-12-32-22)15-18-13-17-6-9-21(30-2)14-23(17)27-24(18)29/h6-11,13-14,22H,3-5,12,15-16H2,1-2H3,(H,26,33)(H,27,29)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.59 g/mol  logS: -6.53301  SlogP: 4.3074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109884  Sterimol/B1: 3.26262  Sterimol/B2: 4.14384  Sterimol/B3: 5.48485
  Sterimol/B4: 9.34601  Sterimol/L: 19.8304 
 
 Surface and Volume Properties
  Accessible surface: 749.502  Positive charged surface: 528.928  Negative charged surface: 220.575  Volume: 443.125
  Hydrophobic surface: 611.743  Hydrophilic surface: 137.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.