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CHEMDIV-ZINC06750027

 MMsINC code: MMs01012797
Type: Neutral
Formula: C13H16N4O2S
SMILES:   s1c(nnc1-n1cccc1C(O)=O)N1CCCCCC1
InChI:   InChI=1/C13H16N4O2S/c18-11(19)10-6-5-9-17(10)13-15-14-12(20-13)16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8H2,(H,18,19)

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Potential Energy
Epot(MMFF94)=100.925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.363 g/mol  logS: -3.09157  SlogP: 2.4074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031596  Sterimol/B1: 2.44345  Sterimol/B2: 2.91707  Sterimol/B3: 3.44451
  Sterimol/B4: 6.37787  Sterimol/L: 15.3313 
 
 Surface and Volume Properties
  Accessible surface: 496.104  Positive charged surface: 312.994  Negative charged surface: 183.11  Volume: 261.375
  Hydrophobic surface: 339.395  Hydrophilic surface: 156.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01012798
CHEMDIV-ZINC06750027