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NCID-ZINC01719448

 MMsINC code: MMs02344597
Type: Neutral
Formula: C9H12N2S
SMILES:   S=C(Nc1cc(ccc1)C)NC
InChI:   InChI=1/C9H12N2S/c1-7-4-3-5-8(6-7)11-9(12)10-2/h3-6H,1-2H3,(H2,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.275 g/mol  logS: -3.11875  SlogP: 1.91122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406426  Sterimol/B1: 2.07787  Sterimol/B2: 2.23687  Sterimol/B3: 3.58585
  Sterimol/B4: 6.38853  Sterimol/L: 12.2622 
 
 Surface and Volume Properties
  Accessible surface: 386.027  Positive charged surface: 256.225  Negative charged surface: 129.802  Volume: 181
  Hydrophobic surface: 291.499  Hydrophilic surface: 94.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.