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ASINEX-ZINC04160486

 MMsINC code: MMs00311946
Type: Neutral
Formula: C18H24N4O3S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCOc1c2)CCCN(C)C)NC
InChI:   InChI=1/C18H24N4O3S/c1-19-18(26)22(6-4-5-21(2)3)10-13-7-12-8-15-16(25-11-24-15)9-14(12)20-17(13)23/h7-9H,4-6,10-11H2,1-3H3,(H,19,26)(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.481 g/mol  logS: -3.64092  SlogP: 1.5088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125142  Sterimol/B1: 2.21914  Sterimol/B2: 2.43051  Sterimol/B3: 5.56244
  Sterimol/B4: 10.0699  Sterimol/L: 15.2455 
 
 Surface and Volume Properties
  Accessible surface: 606.708  Positive charged surface: 461.687  Negative charged surface: 145.022  Volume: 355.75
  Hydrophobic surface: 444.069  Hydrophilic surface: 162.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00311947
ASINEX-ZINC04160486