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CHEMDIV-ZINC04929817

 MMsINC code: MMs00969540
Type: Neutral
Formula: C17H22N4O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCc1ccc(cc1)C)c1nc[nH]c1
InChI:   InChI=1/C17H22N4O3S/c1-13-2-4-14(5-3-13)10-19-17(22)15-6-8-21(9-7-15)25(23,24)16-11-18-12-20-16/h2-5,11-12,15H,6-10H2,1H3,(H,18,20)(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.454 g/mol  logS: -2.93717  SlogP: 1.70162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902556  Sterimol/B1: 3.42855  Sterimol/B2: 4.14746  Sterimol/B3: 5.12239
  Sterimol/B4: 5.53706  Sterimol/L: 17.308 
 
 Surface and Volume Properties
  Accessible surface: 620.088  Positive charged surface: 408.387  Negative charged surface: 211.701  Volume: 334.75
  Hydrophobic surface: 459.088  Hydrophilic surface: 161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.