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ASINEX-ZINC01224032

 MMsINC code: MMs00232615
Type: Neutral
Formula: C22H21N5O2S
SMILES:   S(C(C(=O)Nc1ccccc1C)C)c1nnc(n1Cc1occc1)-c1ccncc1
InChI:   InChI=1/C22H21N5O2S/c1-15-6-3-4-8-19(15)24-21(28)16(2)30-22-26-25-20(17-9-11-23-12-10-17)27(22)14-18-7-5-13-29-18/h3-13,16H,14H2,1-2H3,(H,24,28)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.509 g/mol  logS: -6.93163  SlogP: 4.67552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474249  Sterimol/B1: 2.6963  Sterimol/B2: 3.39509  Sterimol/B3: 4.52993
  Sterimol/B4: 7.78138  Sterimol/L: 19.353 
 
 Surface and Volume Properties
  Accessible surface: 681.511  Positive charged surface: 396.154  Negative charged surface: 285.357  Volume: 389.625
  Hydrophobic surface: 550.982  Hydrophilic surface: 130.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.