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CHEMDIV-ZINC04794276

 MMsINC code: MMs00957202
Type: Neutral
Formula: C18H19N5O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCc1cccnc1)c1c2nonc2ccc1
InChI:   InChI=1/C18H19N5O4S/c24-18(20-11-13-4-2-8-19-10-13)14-5-3-9-23(12-14)28(25,26)16-7-1-6-15-17(16)22-27-21-15/h1-2,4,6-8,10,14H,3,5,9,11-12H2,(H,20,24)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=67.7809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.447 g/mol  logS: -2.74428  SlogP: 1.6013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537226  Sterimol/B1: 2.5308  Sterimol/B2: 3.54228  Sterimol/B3: 4.38897
  Sterimol/B4: 7.19969  Sterimol/L: 19.1344 
 
 Surface and Volume Properties
  Accessible surface: 622.483  Positive charged surface: 393.981  Negative charged surface: 228.502  Volume: 345.375
  Hydrophobic surface: 431.229  Hydrophilic surface: 191.254
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.