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ASINEX-ZINC04134172

 MMsINC code: MMs00309607
Type: Ionized
Formula: C19H29N4O2S+
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)CC[NH+](CC)CC)NC
InChI:   InChI=1/C19H28N4O2S/c1-5-22(6-2)9-10-23(19(26)20-3)13-15-11-14-7-8-16(25-4)12-17(14)21-18(15)24/h7-8,11-12H,5-6,9-10,13H2,1-4H3,(H,20,26)(H,21,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.533 g/mol  logS: -4.16446  SlogP: 0.7617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108502  Sterimol/B1: 2.13804  Sterimol/B2: 3.6225  Sterimol/B3: 6.21436
  Sterimol/B4: 8.88922  Sterimol/L: 16.2163 
 
 Surface and Volume Properties
  Accessible surface: 648.975  Positive charged surface: 484.17  Negative charged surface: 164.805  Volume: 381.25
  Hydrophobic surface: 490.05  Hydrophilic surface: 158.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00309606
ASINEX-ZINC04134172