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ASINEX-ZINC04160480

 MMsINC code: MMs00311939
Type: Neutral
Formula: C20H28N4O3S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCOc1c2)CCN(C)C)NCCCC
InChI:   InChI=1/C20H28N4O3S/c1-4-5-6-21-20(28)24(8-7-23(2)3)12-15-9-14-10-17-18(27-13-26-17)11-16(14)22-19(15)25/h9-11H,4-8,12-13H2,1-3H3,(H,21,28)(H,22,25)

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Potential Energy
Epot(MMFF94)=73.0379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.535 g/mol  logS: -4.48335  SlogP: 2.289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147016  Sterimol/B1: 2.91761  Sterimol/B2: 2.92377  Sterimol/B3: 6.32529
  Sterimol/B4: 9.19981  Sterimol/L: 17.6822 
 
 Surface and Volume Properties
  Accessible surface: 671.674  Positive charged surface: 504.747  Negative charged surface: 166.927  Volume: 389.125
  Hydrophobic surface: 494.376  Hydrophilic surface: 177.298
 
 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


MMs00311940
ASINEX-ZINC04160480