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CHEMDIV-ZINC05068308

 MMsINC code: MMs00986875
Type: Neutral
Formula: C18H18N4O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)N1CCCC1C(=O)Nc1cc(ccc1)C
InChI:   InChI=1/C18H18N4O3S2/c1-12-5-2-6-13(11-12)19-18(23)15-8-4-10-22(15)27(24,25)16-9-3-7-14-17(16)21-26-20-14/h2-3,5-7,9,11,15H,4,8,10H2,1H3,(H,19,23)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=90.5289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.499 g/mol  logS: -4.83092  SlogP: 2.79152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113158  Sterimol/B1: 3.39244  Sterimol/B2: 3.85745  Sterimol/B3: 4.67266
  Sterimol/B4: 7.22363  Sterimol/L: 16.6 
 
 Surface and Volume Properties
  Accessible surface: 613.746  Positive charged surface: 376.339  Negative charged surface: 237.407  Volume: 343.5
  Hydrophobic surface: 445.468  Hydrophilic surface: 168.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.