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OTAVA-ZINC06023446

 MMsINC code: MMs02604871
Type: Neutral
Formula: C17H20N6O5S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)Cn1c2c(nc1)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C17H20N6O5S/c1-21-15-14(16(25)22(2)17(21)26)23(10-20-15)9-13(24)19-8-7-11-3-5-12(6-4-11)29(18,27)28/h3-6,10H,7-9H2,1-2H3,(H,19,24)(H2,18,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.63224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.45 g/mol  logS: -2.91688  SlogP: -0.20243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584855  Sterimol/B1: 2.49406  Sterimol/B2: 4.84923  Sterimol/B3: 5.45349
  Sterimol/B4: 5.75986  Sterimol/L: 20.5213 
 
 Surface and Volume Properties
  Accessible surface: 676.473  Positive charged surface: 457.204  Negative charged surface: 219.269  Volume: 358
  Hydrophobic surface: 414.756  Hydrophilic surface: 261.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02604872
OTAVA-ZINC06023446