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NCID-ZINC05031151

 MMsINC code: MMs02430768
Type: Neutral
Formula: C7H10N2OS
SMILES:   S(C#N)C1CCCCNC1=O
InChI:   InChI=1/C7H10N2OS/c8-5-11-6-3-1-2-4-9-7(6)10/h6H,1-4H2,(H,9,10)/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.4671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.236 g/mol  logS: -1.94247  SlogP: 0.869384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205311  Sterimol/B1: 2.66203  Sterimol/B2: 2.81802  Sterimol/B3: 3.58208
  Sterimol/B4: 4.92687  Sterimol/L: 10.798 
 
 Surface and Volume Properties
  Accessible surface: 340.761  Positive charged surface: 206.027  Negative charged surface: 134.734  Volume: 158.125
  Hydrophobic surface: 169.716  Hydrophilic surface: 171.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.