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ASINEX-ZINC04160491

 MMsINC code: MMs00311956
Type: Neutral
Formula: C20H28N4O3S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCOc1c2)CCCN(CC)CC)NC
InChI:   InChI=1/C20H28N4O3S/c1-4-23(5-2)7-6-8-24(20(28)21-3)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)=64.5797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.535 g/mol  logS: -4.29534  SlogP: 2.289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695661  Sterimol/B1: 2.24745  Sterimol/B2: 4.47153  Sterimol/B3: 5.93513
  Sterimol/B4: 6.14255  Sterimol/L: 19.6296 
 
 Surface and Volume Properties
  Accessible surface: 688.034  Positive charged surface: 501.157  Negative charged surface: 186.877  Volume: 388.125
  Hydrophobic surface: 471.824  Hydrophilic surface: 216.21
 
 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


MMs00311957
ASINEX-ZINC04160491