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COMGENEX-ZINC04796876

 MMsINC code: MMs01162267
Type: Neutral
Formula: C20H28N4O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C(CC)c1ccccc1)CCN(C)C)C
InChI:   InChI=1/C20H28N4O2S/c1-5-17(16-9-7-6-8-10-16)19(26)24(12-11-23(3)4)13-18(25)22-20-21-15(2)14-27-20/h6-10,14,17H,5,11-13H2,1-4H3,(H,21,22,25)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=101.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.536 g/mol  logS: -3.88256  SlogP: 2.97402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142318  Sterimol/B1: 2.50402  Sterimol/B2: 4.91573  Sterimol/B3: 6.47528
  Sterimol/B4: 9.78943  Sterimol/L: 16.4177 
 
 Surface and Volume Properties
  Accessible surface: 691.558  Positive charged surface: 471.155  Negative charged surface: 220.403  Volume: 386
  Hydrophobic surface: 590.423  Hydrophilic surface: 101.135
 
 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


MMs01162268
COMGENEX-ZINC04796876