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PUBCHEM-ZINC02958851

 MMsINC code: MMs02967070
Type: Neutral
Formula: C17H22N4O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)N1CCN(CC1)C)CS(=O)(=O)C2
InChI:   InChI=1/C17H22N4O3S2/c1-20-6-8-21(9-7-20)16(22)12-2-4-13(5-3-12)18-17-19-14-10-26(23,24)11-15(14)25-17/h2-5,14-15H,6-11H2,1H3,(H,18,19)/t14-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=121.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.52 g/mol  logS: -3.2253  SlogP: 0.7545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031119  Sterimol/B1: 2.53834  Sterimol/B2: 3.01822  Sterimol/B3: 4.19656
  Sterimol/B4: 5.2371  Sterimol/L: 20.2884 
 
 Surface and Volume Properties
  Accessible surface: 622.085  Positive charged surface: 412.599  Negative charged surface: 209.486  Volume: 344
  Hydrophobic surface: 440.515  Hydrophilic surface: 181.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02967071
PUBCHEM-ZINC02958851