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ENAMINE-ZINC03370789

 MMsINC code: MMs01401660
Type: Neutral
Formula: C18H18N4O2S2
SMILES:   s1c2CCCCc2c2c1ncnc2SCC(=O)NC(=O)c1n(ccc1)C
InChI:   InChI=1/C18H18N4O2S2/c1-22-8-4-6-12(22)16(24)21-14(23)9-25-17-15-11-5-2-3-7-13(11)26-18(15)20-10-19-17/h4,6,8,10H,2-3,5,7,9H2,1H3,(H,21,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.5 g/mol  logS: -5.79207  SlogP: 3.31644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106021  Sterimol/B1: 2.43806  Sterimol/B2: 2.66512  Sterimol/B3: 3.25016
  Sterimol/B4: 8.62891  Sterimol/L: 19.0097 
 
 Surface and Volume Properties
  Accessible surface: 624.137  Positive charged surface: 410.089  Negative charged surface: 209.511  Volume: 342.25
  Hydrophobic surface: 441.267  Hydrophilic surface: 182.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.