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PUBCHEM-ZINC06071176

 MMsINC code: MMs03524018
Type: Neutral
Formula: C18H19N5O4S
SMILES:   S(=O)(=O)(NC)C=1C=CC(=O)/C(=N/Nc2c(nn(c2O)-c2ccc(cc2)C)C)/C=
1
InChI:   InChI=1/C18H19N5O4S/c1-11-4-6-13(7-5-11)23-18(25)17(12(2)22-23)21-20-15-10-14(8-9-16(15)24)28(26,27)19-3/h4-10,19,21,25H,1-3H3/b20-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.447 g/mol  logS: -3.79418  SlogP: 1.53464  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0284769  Sterimol/B1: 3.38873  Sterimol/B2: 3.89803  Sterimol/B3: 3.97027
  Sterimol/B4: 6.99977  Sterimol/L: 19.9159 
 
 Surface and Volume Properties
  Accessible surface: 661.469  Positive charged surface: 361.223  Negative charged surface: 300.247  Volume: 351
  Hydrophobic surface: 467.286  Hydrophilic surface: 194.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.