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ENAMINE-ZINC07004817

 MMsINC code: MMs01718910
Type: Neutral
Formula: C21H16ClFN4S
SMILES:   Clc1cc(Nc2nc(nc3sc4CCCCc4c23)-c2cccnc2)ccc1F
InChI:   InChI=1/C21H16ClFN4S/c22-15-10-13(7-8-16(15)23)25-20-18-14-5-1-2-6-17(14)28-21(18)27-19(26-20)12-4-3-9-24-11-12/h3-4,7-11H,1-2,5-6H2,(H,25,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.904 g/mol  logS: -8.02985  SlogP: 6.16814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309482  Sterimol/B1: 2.50969  Sterimol/B2: 2.70522  Sterimol/B3: 3.89997
  Sterimol/B4: 10.5654  Sterimol/L: 16.0541 
 
 Surface and Volume Properties
  Accessible surface: 614.142  Positive charged surface: 343.192  Negative charged surface: 259.335  Volume: 356
  Hydrophobic surface: 562.528  Hydrophilic surface: 51.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.