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PUBCHEM-ZINC02958853

 MMsINC code: MMs02967073
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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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.718 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: 0.0341074  Sterimol/B1: 2.56093  Sterimol/B2: 2.911  Sterimol/B3: 4.35363
  Sterimol/B4: 5.31455  Sterimol/L: 20.1213 
 
 Surface and Volume Properties
  Accessible surface: 616.006  Positive charged surface: 414.671  Negative charged surface: 201.335  Volume: 343.375
  Hydrophobic surface: 438.086  Hydrophilic surface: 177.92
 
 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


MMs02967074
PUBCHEM-ZINC02958853