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ASINEX-ZINC00907001

 MMsINC code: MMs00215373
Type: Neutral
Formula: C20H25N5O3S2
SMILES:   S(C(CC)C(OCC)=O)c1nnc(n1Cc1occc1)CSc1nc(cc(n1)C)C
InChI:   InChI=1/C20H25N5O3S2/c1-5-16(18(26)27-6-2)30-20-24-23-17(25(20)11-15-8-7-9-28-15)12-29-19-21-13(3)10-14(4)22-19/h7-10,16H,5-6,11-12H2,1-4H3/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.584 g/mol  logS: -7.03686  SlogP: 4.58514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507576  Sterimol/B1: 3.89635  Sterimol/B2: 3.97925  Sterimol/B3: 5.1972
  Sterimol/B4: 9.20671  Sterimol/L: 17.8853 
 
 Surface and Volume Properties
  Accessible surface: 766.188  Positive charged surface: 461.454  Negative charged surface: 304.734  Volume: 416.125
  Hydrophobic surface: 570.853  Hydrophilic surface: 195.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.