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CHEMDIV-ZINC03021643

 MMsINC code: MMs00902945
Type: Neutral
Formula: C20H20N6O4S3
SMILES:   s1cccc1CNC(=O)CSc1nc2[nH]c3c(cc(S(=O)(=O)N4CCOCC4)cc3)c2nn1
InChI:   InChI=1/C20H20N6O4S3/c27-17(21-11-13-2-1-9-31-13)12-32-20-23-19-18(24-25-20)15-10-14(3-4-16(15)22-19)33(28,29)26-5-7-30-8-6-26/h1-4,9-10H,5-8,11-12H2,(H,21,27)(H,22,23,25)

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Potential Energy
Epot(MMFF94)=86.6052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.616 g/mol  logS: -6.72576  SlogP: 2.2634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218584  Sterimol/B1: 3.10242  Sterimol/B2: 3.20825  Sterimol/B3: 4.57893
  Sterimol/B4: 8.52104  Sterimol/L: 22.2247 
 
 Surface and Volume Properties
  Accessible surface: 766.153  Positive charged surface: 434.945  Negative charged surface: 325.753  Volume: 417.5
  Hydrophobic surface: 518.268  Hydrophilic surface: 247.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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: 0
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Ions/Tautomers related molecules: no related molecules available.