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ENAMINE-ZINC03411652

 MMsINC code: MMs01426195
Type: Neutral
Formula: C17H18N4O2S
SMILES:   S(C(C(=O)N)C)c1nnc(n1Cc1ccccc1)-c1ccoc1C
InChI:   InChI=1/C17H18N4O2S/c1-11-14(8-9-23-11)16-19-20-17(24-12(2)15(18)22)21(16)10-13-6-4-3-5-7-13/h3-9,12H,10H2,1-2H3,(H2,18,22)/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.423 g/mol  logS: -6.4719  SlogP: 3.12712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160981  Sterimol/B1: 2.04677  Sterimol/B2: 2.2009  Sterimol/B3: 6.11781
  Sterimol/B4: 8.54093  Sterimol/L: 15.276 
 
 Surface and Volume Properties
  Accessible surface: 576.527  Positive charged surface: 312.974  Negative charged surface: 263.553  Volume: 320
  Hydrophobic surface: 388.226  Hydrophilic surface: 188.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.