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MAYBRIDGE-ZINC00127408

 MMsINC code: MMs02136572
Type: Tautomer
Formula: C11H15N3S
SMILES:   S=C(Nc1ccccc1)NC(=N)C(C)C
InChI:   InChI=1/C11H15N3S/c1-8(2)10(12)14-11(15)13-9-6-4-3-5-7-9/h3-8H,1-2H3,(H3,12,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=211.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.328 g/mol  logS: -3.66212  SlogP: 2.60627  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0630216  Sterimol/B1: 2.23759  Sterimol/B2: 3.40417  Sterimol/B3: 3.90813
  Sterimol/B4: 4.35741  Sterimol/L: 13.1166 
 
 Surface and Volume Properties
  Accessible surface: 431.967  Positive charged surface: 266.978  Negative charged surface: 164.989  Volume: 215.75
  Hydrophobic surface: 273.229  Hydrophilic surface: 158.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02136571
MAYBRIDGE-ZINC00127408