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PUBCHEM-ZINC00558407

 MMsINC code: MMs02702571
Type: Neutral
Formula: C13H15N3O2S
SMILES:   s1c2cc(N3CCOCC3)ccc2nc1NC(=O)C
InChI:   InChI=1/C13H15N3O2S/c1-9(17)14-13-15-11-3-2-10(8-12(11)19-13)16-4-6-18-7-5-16/h2-3,8H,4-7H2,1H3,(H,14,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.348 g/mol  logS: -3.10007  SlogP: 2.0913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196786  Sterimol/B1: 2.90071  Sterimol/B2: 2.99583  Sterimol/B3: 3.89461
  Sterimol/B4: 4.21489  Sterimol/L: 16.1684 
 
 Surface and Volume Properties
  Accessible surface: 491.812  Positive charged surface: 330.813  Negative charged surface: 161  Volume: 249.75
  Hydrophobic surface: 384.227  Hydrophilic surface: 107.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.