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ENAMINE-ZINC02625364

 MMsINC code: MMs01258339
Type: Neutral
Formula: C15H13ClN4OS2
SMILES:   Clc1ccc(nc1)NC(=O)CSc1ncnc2sc(cc12)CC
InChI:   InChI=1/C15H13ClN4OS2/c1-2-10-5-11-14(18-8-19-15(11)23-10)22-7-13(21)20-12-4-3-9(16)6-17-12/h3-6,8H,2,7H2,1H3,(H,17,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.881 g/mol  logS: -6.18433  SlogP: 4.03287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126451  Sterimol/B1: 2.08283  Sterimol/B2: 2.53528  Sterimol/B3: 3.45545
  Sterimol/B4: 8.17807  Sterimol/L: 18.5508 
 
 Surface and Volume Properties
  Accessible surface: 601.354  Positive charged surface: 340.505  Negative charged surface: 254.861  Volume: 311.25
  Hydrophobic surface: 418.064  Hydrophilic surface: 183.29
 
 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.