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ENAMINE-ZINC03455609

 MMsINC code: MMs01453744
Type: Neutral
Formula: C14H18ClN5OS
SMILES:   Clc1cc(ccc1)-c1nnc(SCC(=O)NCCCC)n1N
InChI:   InChI=1/C14H18ClN5OS/c1-2-3-7-17-12(21)9-22-14-19-18-13(20(14)16)10-5-4-6-11(15)8-10/h4-6,8H,2-3,7,9,16H2,1H3,(H,17,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.851 g/mol  logS: -6.22317  SlogP: 2.3207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00762158  Sterimol/B1: 2.4503  Sterimol/B2: 2.65494  Sterimol/B3: 3.38751
  Sterimol/B4: 4.91392  Sterimol/L: 21.4057 
 
 Surface and Volume Properties
  Accessible surface: 608.24  Positive charged surface: 345.029  Negative charged surface: 263.211  Volume: 306.25
  Hydrophobic surface: 410.395  Hydrophilic surface: 197.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.