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CHEMDIV-ZINC06900249

 MMsINC code: MMs01058639
Type: Neutral
Formula: C18H17ClN4O3S
SMILES:   Clc1ccccc1-c1oc(C)c(n1)CSc1nc(N)c(cn1)C(OCC)=O
InChI:   InChI=1/C18H17ClN4O3S/c1-3-25-17(24)12-8-21-18(23-15(12)20)27-9-14-10(2)26-16(22-14)11-6-4-5-7-13(11)19/h4-8H,3,9H2,1-2H3,(H2,20,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.878 g/mol  logS: -7.12065  SlogP: 4.41102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644806  Sterimol/B1: 2.2821  Sterimol/B2: 3.52089  Sterimol/B3: 6.8227
  Sterimol/B4: 7.25178  Sterimol/L: 20.8847 
 
 Surface and Volume Properties
  Accessible surface: 676.246  Positive charged surface: 414.907  Negative charged surface: 261.339  Volume: 354.375
  Hydrophobic surface: 475.391  Hydrophilic surface: 200.855
 
 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.