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CHEMDIV-ZINC04929740

 MMsINC code: MMs00969508
Type: Neutral
Formula: C17H19N5O3S2
SMILES:   s1c2c(nc1NC(=O)C1CCN(S(=O)(=O)c3nc[nH]c3)CC1)c(ccc2)C
InChI:   InChI=1/C17H19N5O3S2/c1-11-3-2-4-13-15(11)20-17(26-13)21-16(23)12-5-7-22(8-6-12)27(24,25)14-9-18-10-19-14/h2-4,9-10,12H,5-8H2,1H3,(H,18,19)(H,20,21,23)

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Potential Energy
Epot(MMFF94)=69.3283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.503 g/mol  logS: -3.96653  SlogP: 2.36722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248423  Sterimol/B1: 1.99988  Sterimol/B2: 2.82732  Sterimol/B3: 4.5264
  Sterimol/B4: 6.78197  Sterimol/L: 20.2481 
 
 Surface and Volume Properties
  Accessible surface: 635.553  Positive charged surface: 405.671  Negative charged surface: 229.883  Volume: 348.125
  Hydrophobic surface: 455.105  Hydrophilic surface: 180.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.