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CHEMBLOCK-ZINC01445801

 MMsINC code: MMs00528082
Type: Tautomer
Formula: C18H17N5S3
SMILES:   S1c2c(nc(nc2Sc2nccn2C)CCC)N(c2ccccc2)C1=S
InChI:   InChI=1/C18H17N5S3/c1-3-7-13-20-15-14(16(21-13)26-17-19-10-11-22(17)2)25-18(24)23(15)12-8-5-4-6-9-12/h4-6,8-11H,3,7H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.567 g/mol  logS: -7.58712  SlogP: 5.20167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538817  Sterimol/B1: 2.04151  Sterimol/B2: 3.24942  Sterimol/B3: 4.11725
  Sterimol/B4: 11.0423  Sterimol/L: 16.9101 
 
 Surface and Volume Properties
  Accessible surface: 655.742  Positive charged surface: 393.38  Negative charged surface: 262.361  Volume: 359.375
  Hydrophobic surface: 466.023  Hydrophilic surface: 189.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00528081
CHEMBLOCK-ZINC01445801