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ASINEX-ZINC00906753

 MMsINC code: MMs00215256
Type: Neutral
Formula: C20H22ClN5OS
SMILES:   Clc1ccc(NCc2nnc(SC(C(=O)Nc3ccc(cc3)C)C)n2C)cc1
InChI:   InChI=1/C20H22ClN5OS/c1-13-4-8-17(9-5-13)23-19(27)14(2)28-20-25-24-18(26(20)3)12-22-16-10-6-15(21)7-11-16/h4-11,14,22H,12H2,1-3H3,(H,23,27)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.949 g/mol  logS: -6.42856  SlogP: 5.13392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301174  Sterimol/B1: 3.51716  Sterimol/B2: 3.52053  Sterimol/B3: 4.21011
  Sterimol/B4: 4.56762  Sterimol/L: 24.6702 
 
 Surface and Volume Properties
  Accessible surface: 726.449  Positive charged surface: 404.778  Negative charged surface: 321.671  Volume: 386.875
  Hydrophobic surface: 585.1  Hydrophilic surface: 141.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.