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PUBCHEM-ZINC02949145

 MMsINC code: MMs02964989
Type: Neutral
Formula: C18H25N5O2S
SMILES:   S=C1N=C(NCCCCCC(=O)NCCNC(=O)C)c2c(N1)cccc2
InChI:   InChI=1/C18H25N5O2S/c1-13(24)19-11-12-20-16(25)9-3-2-6-10-21-17-14-7-4-5-8-15(14)22-18(26)23-17/h4-5,7-8H,2-3,6,9-12H2,1H3,(H,19,24)(H,20,25)(H2,21,22,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.497 g/mol  logS: -4.10736  SlogP: 1.5459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00600756  Sterimol/B1: 2.37528  Sterimol/B2: 2.37691  Sterimol/B3: 4.34569
  Sterimol/B4: 7.11312  Sterimol/L: 24.4371 
 
 Surface and Volume Properties
  Accessible surface: 708.434  Positive charged surface: 458.085  Negative charged surface: 250.35  Volume: 362.375
  Hydrophobic surface: 474.123  Hydrophilic surface: 234.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.