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ENAMINE-ZINC00751982

 MMsINC code: MMs01235593
Type: Neutral
Formula: C18H15Cl2N3O2S
SMILES:   Clc1cc(Cl)ccc1OCC(=O)Nc1ncnc2sc3CCCCc3c12
InChI:   InChI=1/C18H15Cl2N3O2S/c19-10-5-6-13(12(20)7-10)25-8-15(24)23-17-16-11-3-1-2-4-14(11)26-18(16)22-9-21-17/h5-7,9H,1-4,8H2,(H,21,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.309 g/mol  logS: -7.46813  SlogP: 4.89434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130871  Sterimol/B1: 2.81363  Sterimol/B2: 2.90629  Sterimol/B3: 3.08135
  Sterimol/B4: 8.50356  Sterimol/L: 17.9508 
 
 Surface and Volume Properties
  Accessible surface: 623.956  Positive charged surface: 323.751  Negative charged surface: 295.394  Volume: 340.125
  Hydrophobic surface: 514.333  Hydrophilic surface: 109.623
 
 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.