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CHEMDIV-ZINC03027179

 MMsINC code: MMs00904553
Type: Neutral
Formula: C19H21N5OS2
SMILES:   s1c(nnc1Sc1nc2c(cccc2)c(c1)C(=O)NCCN1CCCC1)C
InChI:   InChI=1/C19H21N5OS2/c1-13-22-23-19(26-13)27-17-12-15(14-6-2-3-7-16(14)21-17)18(25)20-8-11-24-9-4-5-10-24/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,20,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.543 g/mol  logS: -5.65684  SlogP: 3.37152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157796  Sterimol/B1: 3.07984  Sterimol/B2: 3.11479  Sterimol/B3: 3.52809
  Sterimol/B4: 9.39933  Sterimol/L: 20.4378 
 
 Surface and Volume Properties
  Accessible surface: 678.973  Positive charged surface: 410.882  Negative charged surface: 262.499  Volume: 366.875
  Hydrophobic surface: 587.565  Hydrophilic surface: 91.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00904554
CHEMDIV-ZINC03027179