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NCID-ZINC01669903

 MMsINC code: MMs02306017
Type: Ionized
Formula: C9H16N3OS+
SMILES:   s1ccnc1NC(=O)C[NH+](CC)CC
InChI:   InChI=1/C9H15N3OS/c1-3-12(4-2)7-8(13)11-9-10-5-6-14-9/h5-6H,3-4,7H2,1-2H3,(H,10,11,13)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.3531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.313 g/mol  logS: -1.58626  SlogP: 0.0063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949302  Sterimol/B1: 2.16445  Sterimol/B2: 2.56327  Sterimol/B3: 4.17651
  Sterimol/B4: 6.65006  Sterimol/L: 13.2165 
 
 Surface and Volume Properties
  Accessible surface: 442.575  Positive charged surface: 304.358  Negative charged surface: 138.217  Volume: 211.625
  Hydrophobic surface: 312.462  Hydrophilic surface: 130.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02306016
NCID-ZINC01669903