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ASINEX-ZINC04160488

 MMsINC code: MMs00311950
Type: Neutral
Formula: C21H30N4O3S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCOc1c2)CCCN(C)C)NCC(C)C
InChI:   InChI=1/C21H30N4O3S/c1-14(2)11-22-21(29)25(7-5-6-24(3)4)12-16-8-15-9-18-19(28-13-27-18)10-17(15)23-20(16)26/h8-10,14H,5-7,11-13H2,1-4H3,(H,22,29)(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.562 g/mol  logS: -4.37167  SlogP: 2.535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129296  Sterimol/B1: 3.4431  Sterimol/B2: 4.90194  Sterimol/B3: 5.25054
  Sterimol/B4: 9.29252  Sterimol/L: 15.625 
 
 Surface and Volume Properties
  Accessible surface: 653.087  Positive charged surface: 485.473  Negative charged surface: 167.615  Volume: 405.25
  Hydrophobic surface: 464.651  Hydrophilic surface: 188.436
 
 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


MMs00311951
ASINEX-ZINC04160488