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CHEMDIV-ZINC04101525

 MMsINC code: MMs00926239
Type: Neutral
Formula: C19H28N4O3S2
SMILES:   s1c2cc(S(=O)(=O)NCC(=O)NCCN3CCCCC3CC)ccc2nc1C
InChI:   InChI=1/C19H28N4O3S2/c1-3-15-6-4-5-10-23(15)11-9-20-19(24)13-21-28(25,26)16-7-8-17-18(12-16)27-14(2)22-17/h7-8,12,15,21H,3-6,9-11,13H2,1-2H3,(H,20,24)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=46.0893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.59 g/mol  logS: -3.25385  SlogP: 2.26372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673553  Sterimol/B1: 2.76067  Sterimol/B2: 3.39831  Sterimol/B3: 6.34209
  Sterimol/B4: 8.27936  Sterimol/L: 19.6262 
 
 Surface and Volume Properties
  Accessible surface: 715.175  Positive charged surface: 458.223  Negative charged surface: 256.952  Volume: 389
  Hydrophobic surface: 537.036  Hydrophilic surface: 178.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00926240
CHEMDIV-ZINC04101525