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CHEMDIV-ZINC00068305

 MMsINC code: MMs00830450
Type: Neutral
Formula: C9H12N2OS
SMILES:   s1ccnc1NC(=O)C1CCCC1
InChI:   InChI=1/C9H12N2OS/c12-8(7-3-1-2-4-7)11-9-10-5-6-13-9/h5-7H,1-4H2,(H,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.5576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.274 g/mol  logS: -2.39764  SlogP: 2.2718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542129  Sterimol/B1: 2.54476  Sterimol/B2: 2.55912  Sterimol/B3: 3.46321
  Sterimol/B4: 4.56056  Sterimol/L: 13.2125 
 
 Surface and Volume Properties
  Accessible surface: 396.337  Positive charged surface: 261.55  Negative charged surface: 134.787  Volume: 184.5
  Hydrophobic surface: 338.204  Hydrophilic surface: 58.133
 
 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: no related molecules available.