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IFLAB-ZINC00106760

 MMsINC code: MMs01973761
Type: Ionized
Formula: C16H23N4OS+
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CN1CC[NH+](CC1)C
InChI:   InChI=1/C16H22N4OS/c1-19-6-8-20(9-7-19)10-13-17-15(21)14-11-4-2-3-5-12(11)22-16(14)18-13/h2-10H2,1H3,(H,17,18,21)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.453 g/mol  logS: -3.1655  SlogP: 0.23054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825522  Sterimol/B1: 2.31128  Sterimol/B2: 3.62453  Sterimol/B3: 4.80642
  Sterimol/B4: 5.90985  Sterimol/L: 17.2073 
 
 Surface and Volume Properties
  Accessible surface: 561.772  Positive charged surface: 446.755  Negative charged surface: 115.017  Volume: 307.125
  Hydrophobic surface: 443.992  Hydrophilic surface: 117.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01973760
IFLAB-ZINC00106760