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CHEMBLOCK-ZINC00116971

 MMsINC code: MMs00499956
Type: Neutral
Formula: C10H15N3O2S
SMILES:   s1c(cnc1NC(OC)=O)CN1CCCC1
InChI:   InChI=1/C10H15N3O2S/c1-15-10(14)12-9-11-6-8(16-9)7-13-4-2-3-5-13/h6H,2-5,7H2,1H3,(H,11,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.3134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.315 g/mol  logS: -1.71191  SlogP: 2.1836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478268  Sterimol/B1: 3.059  Sterimol/B2: 3.13562  Sterimol/B3: 3.51183
  Sterimol/B4: 4.69104  Sterimol/L: 16.1996 
 
 Surface and Volume Properties
  Accessible surface: 464.606  Positive charged surface: 354.123  Negative charged surface: 110.483  Volume: 221.625
  Hydrophobic surface: 368.682  Hydrophilic surface: 95.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00499957
CHEMBLOCK-ZINC00116971