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APOLLO-ZINC01862174

 MMsINC code: MMs00050082
Type: Neutral
Formula: C5H9N3O2S
SMILES:   S(=O)(=O)(n1ccnc1)N(C)C
InChI:   InChI=1/C5H9N3O2S/c1-7(2)11(9,10)8-4-3-6-5-8/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.0515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.212 g/mol  logS: 0.12093  SlogP: -0.4624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180061  Sterimol/B1: 2.34828  Sterimol/B2: 2.70886  Sterimol/B3: 4.27731
  Sterimol/B4: 4.68245  Sterimol/L: 9.70932 
 
 Surface and Volume Properties
  Accessible surface: 333.791  Positive charged surface: 244.875  Negative charged surface: 88.9164  Volume: 148.5
  Hydrophobic surface: 240.527  Hydrophilic surface: 93.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.