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ASINEX-ZINC04162021

 MMsINC code: MMs00313132
Type: Ionized
Formula: C20H31N4O2S+
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)CCC[NH+](CC)CC)NC
InChI:   InChI=1/C20H30N4O2S/c1-5-23(6-2)10-7-11-24(20(27)21-3)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)=34.5955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.56 g/mol  logS: -4.36623  SlogP: 1.1518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763957  Sterimol/B1: 2.21444  Sterimol/B2: 4.42809  Sterimol/B3: 5.65518
  Sterimol/B4: 7.94968  Sterimol/L: 18.588 
 
 Surface and Volume Properties
  Accessible surface: 702.413  Positive charged surface: 525.935  Negative charged surface: 176.478  Volume: 400.125
  Hydrophobic surface: 521.533  Hydrophilic surface: 180.88
 
 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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MMs00313131
ASINEX-ZINC04162021