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CHEMDIV-ZINC04110881

 MMsINC code: MMs00927010
Type: Neutral
Formula: C20H19N5O4S2
SMILES:   s1c2c(nc1NC(=O)C1CCCN(S(=O)(=O)c3c4nonc4ccc3)C1)c(ccc2)C
InChI:   InChI=1/C20H19N5O4S2/c1-12-5-2-8-15-17(12)21-20(30-15)22-19(26)13-6-4-10-25(11-13)31(27,28)16-9-3-7-14-18(16)24-29-23-14/h2-3,5,7-9,13H,4,6,10-11H2,1H3,(H,21,22,26)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=82.5147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.535 g/mol  logS: -5.5057  SlogP: 3.18032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360445  Sterimol/B1: 3.88433  Sterimol/B2: 4.07857  Sterimol/B3: 4.24585
  Sterimol/B4: 6.63497  Sterimol/L: 19.5724 
 
 Surface and Volume Properties
  Accessible surface: 671.575  Positive charged surface: 380.444  Negative charged surface: 291.131  Volume: 383.25
  Hydrophobic surface: 475.339  Hydrophilic surface: 196.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.