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IBS-ZINC01474361

 MMsINC code: MMs01770473
Type: Neutral
Formula: C19H21N5O2S
SMILES:   S(CC(=O)N\N=C\c1oc(cc1)C)c1nnc(n1CC)-c1ccc(cc1)C
InChI:   InChI=1/C19H21N5O2S/c1-4-24-18(15-8-5-13(2)6-9-15)22-23-19(24)27-12-17(25)21-20-11-16-10-7-14(3)26-16/h5-11H,4,12H2,1-3H3,(H,21,25)/b20-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.476 g/mol  logS: -7.23199  SlogP: 3.68364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00728763  Sterimol/B1: 2.14307  Sterimol/B2: 2.52261  Sterimol/B3: 3.76274
  Sterimol/B4: 6.76176  Sterimol/L: 23.5969 
 
 Surface and Volume Properties
  Accessible surface: 699.745  Positive charged surface: 416.092  Negative charged surface: 283.652  Volume: 366
  Hydrophobic surface: 517.02  Hydrophilic surface: 182.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.