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ASINEX-ZINC05027232

 MMsINC code: MMs00438649
Type: Neutral
Formula: C9H14N2OS
SMILES:   s1cccc1C(=O)NCCN(C)C
InChI:   InChI=1/C9H14N2OS/c1-11(2)6-5-10-9(12)8-4-3-7-13-8/h3-4,7H,5-6H2,1-2H3,(H,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.29 g/mol  logS: -1.23557  SlogP: 1.0395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330427  Sterimol/B1: 2.46772  Sterimol/B2: 2.57353  Sterimol/B3: 3.53356
  Sterimol/B4: 4.77961  Sterimol/L: 14.428 
 
 Surface and Volume Properties
  Accessible surface: 420.479  Positive charged surface: 284.03  Negative charged surface: 136.449  Volume: 197.5
  Hydrophobic surface: 370.316  Hydrophilic surface: 50.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs00438650
ASINEX-ZINC05027232