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PUBCHEM-ZINC00245651

 MMsINC code: MMs02645085
Type: Neutral
Formula: C16H21N3O2S
SMILES:   S(=O)(=O)(NCC(N(C)C)c1cccnc1)c1ccc(cc1)C
InChI:   InChI=1/C16H21N3O2S/c1-13-6-8-15(9-7-13)22(20,21)18-12-16(19(2)3)14-5-4-10-17-11-14/h4-11,16,18H,12H2,1-3H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.429 g/mol  logS: -2.10443  SlogP: 2.06672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877102  Sterimol/B1: 3.30449  Sterimol/B2: 3.61835  Sterimol/B3: 4.70818
  Sterimol/B4: 5.80806  Sterimol/L: 15.7324 
 
 Surface and Volume Properties
  Accessible surface: 565.854  Positive charged surface: 379.871  Negative charged surface: 185.984  Volume: 304.875
  Hydrophobic surface: 481.066  Hydrophilic surface: 84.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02645086
PUBCHEM-ZINC00245651