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CHEMBRIDGE-ZINC04843028

 MMsINC code: MMs00800446
Type: Neutral
Formula: C11H13N5OS
SMILES:   S(CC(=O)N1CCCC1)c1nc(N)c(cn1)C#N
InChI:   InChI=1/C11H13N5OS/c12-5-8-6-14-11(15-10(8)13)18-7-9(17)16-3-1-2-4-16/h6H,1-4,7H2,(H2,13,14,15)

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Potential Energy
Epot(MMFF94)=21.8162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.325 g/mol  logS: -2.91291  SlogP: 0.644984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172812  Sterimol/B1: 2.60452  Sterimol/B2: 2.94048  Sterimol/B3: 3.06902
  Sterimol/B4: 5.56346  Sterimol/L: 16.0446 
 
 Surface and Volume Properties
  Accessible surface: 492.615  Positive charged surface: 339.122  Negative charged surface: 153.494  Volume: 238.375
  Hydrophobic surface: 253.172  Hydrophilic surface: 239.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.