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PUBCHEM-ZINC00387276

 MMsINC code: MMs02670652
Type: Ionized
Formula: C18H25N4OS+
SMILES:   S(CC)c1nc(nc(N2CC[NH+](CC2)C)c1)-c1ccc(OC)cc1
InChI:   InChI=1/C18H24N4OS/c1-4-24-17-13-16(22-11-9-21(2)10-12-22)19-18(20-17)14-5-7-15(23-3)8-6-14/h5-8,13H,4,9-12H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.491 g/mol  logS: -4.94466  SlogP: 1.5989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481681  Sterimol/B1: 2.06947  Sterimol/B2: 3.28361  Sterimol/B3: 3.97476
  Sterimol/B4: 12.4672  Sterimol/L: 15.4557 
 
 Surface and Volume Properties
  Accessible surface: 636.321  Positive charged surface: 486.653  Negative charged surface: 143.77  Volume: 349.375
  Hydrophobic surface: 484.503  Hydrophilic surface: 151.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02670651
PUBCHEM-ZINC00387276