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CHEMDIV-ZINC02959453

 MMsINC code: MMs00898527
Type: Neutral
Formula: C16H22N4O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)NCCN(C)C)CS(=O)(=O)C2
InChI:   InChI=1/C16H22N4O3S2/c1-20(2)8-7-17-15(21)11-3-5-12(6-4-11)18-16-19-13-9-25(22,23)10-14(13)24-16/h3-6,13-14H,7-10H2,1-2H3,(H,17,21)(H,18,19)/t13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=84.7736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.509 g/mol  logS: -3.18245  SlogP: 0.6583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292521  Sterimol/B1: 3.43833  Sterimol/B2: 3.64486  Sterimol/B3: 4.15391
  Sterimol/B4: 4.78745  Sterimol/L: 21.4631 
 
 Surface and Volume Properties
  Accessible surface: 645.468  Positive charged surface: 424.554  Negative charged surface: 220.915  Volume: 338.375
  Hydrophobic surface: 447.198  Hydrophilic surface: 198.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00898528
CHEMDIV-ZINC02959453