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CHEMDIV-ZINC06727320

 MMsINC code: MMs01002470
Type: Neutral
Formula: C15H19Cl2N5OS
SMILES:   Clc1cc(Cl)ccc1OCCSc1nc(nc(n1)NCC)N(C)C
InChI:   InChI=1/C15H19Cl2N5OS/c1-4-18-13-19-14(22(2)3)21-15(20-13)24-8-7-23-12-6-5-10(16)9-11(12)17/h5-6,9H,4,7-8H2,1-3H3,(H,18,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-22.6892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.323 g/mol  logS: -6.6412  SlogP: 3.8473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105599  Sterimol/B1: 2.03883  Sterimol/B2: 2.3766  Sterimol/B3: 2.50984
  Sterimol/B4: 9.76765  Sterimol/L: 19.8727 
 
 Surface and Volume Properties
  Accessible surface: 675.306  Positive charged surface: 418.719  Negative charged surface: 256.587  Volume: 345.75
  Hydrophobic surface: 542.492  Hydrophilic surface: 132.814
 
 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.