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ENAMINE-ZINC05901418

 MMsINC code: MMs01644861
Type: Neutral
Formula: C16H20N4O2S
SMILES:   S(CC(=O)NC(CCc1ccccc1)C)C=1NC(N)=CC(=O)N=1
InChI:   InChI=1/C16H20N4O2S/c1-11(7-8-12-5-3-2-4-6-12)18-15(22)10-23-16-19-13(17)9-14(21)20-16/h2-6,9,11H,7-8,10H2,1H3,(H,18,22)(H3,17,19,20,21)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=14.4328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.428 g/mol  logS: -4.29148  SlogP: 1.14297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405484  Sterimol/B1: 2.10863  Sterimol/B2: 2.51175  Sterimol/B3: 4.40919
  Sterimol/B4: 8.13043  Sterimol/L: 19.0225 
 
 Surface and Volume Properties
  Accessible surface: 616.06  Positive charged surface: 375.317  Negative charged surface: 240.743  Volume: 313.25
  Hydrophobic surface: 358.458  Hydrophilic surface: 257.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.