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ASINEX-ZINC04134173

 MMsINC code: MMs00309609
Type: Ionized
Formula: C20H31N4O2S+
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)CC[NH+](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)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.56 g/mol  logS: -4.49167  SlogP: 1.1518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117921  Sterimol/B1: 2.22015  Sterimol/B2: 3.83134  Sterimol/B3: 4.23867
  Sterimol/B4: 10.0299  Sterimol/L: 15.6328 
 
 Surface and Volume Properties
  Accessible surface: 650.121  Positive charged surface: 479.465  Negative charged surface: 170.656  Volume: 396.75
  Hydrophobic surface: 485.418  Hydrophilic surface: 164.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00309608
ASINEX-ZINC04134173