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ASINEX-ZINC04134173

 MMsINC code: MMs00309608
Type: Neutral
Formula: C20H30N4O2S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)CCN(CC)CC)NCC
InChI:   InChI=1/C20H30N4O2S/c1-5-21-20(27)24(11-10-23(6-2)7-3)14-16-12-15-8-9-17(26-4)13-18(15)22-19(16)25/h8-9,12-13H,5-7,10-11,14H2,1-4H3,(H,21,27)(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.552 g/mol  logS: -4.51606  SlogP: 2.5689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107599  Sterimol/B1: 2.2479  Sterimol/B2: 2.86361  Sterimol/B3: 5.01411
  Sterimol/B4: 11.0183  Sterimol/L: 16.8815 
 
 Surface and Volume Properties
  Accessible surface: 648.294  Positive charged surface: 463.806  Negative charged surface: 184.489  Volume: 390.375
  Hydrophobic surface: 485.71  Hydrophilic surface: 162.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00309609
ASINEX-ZINC04134173