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PUBCHEM-ZINC00631245

 MMsINC code: MMs02716216
Type: Ionized
Formula: C19H27N4OS+
SMILES:   S(CC)c1nc(nc(N2CC[NH+](CC2)CC)c1)-c1ccc(OC)cc1
InChI:   InChI=1/C19H26N4OS/c1-4-22-10-12-23(13-11-22)17-14-18(25-5-2)21-19(20-17)15-6-8-16(24-3)9-7-15/h6-9,14H,4-5,10-13H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.518 g/mol  logS: -5.27187  SlogP: 1.989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456642  Sterimol/B1: 2.47353  Sterimol/B2: 4.7721  Sterimol/B3: 6.30303
  Sterimol/B4: 8.40753  Sterimol/L: 16.3197 
 
 Surface and Volume Properties
  Accessible surface: 668.165  Positive charged surface: 492.208  Negative charged surface: 169.718  Volume: 366
  Hydrophobic surface: 508.013  Hydrophilic surface: 160.152
 
 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:


MMs02716215
PUBCHEM-ZINC00631245