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PUBCHEM-ZINC06521317

 MMsINC code: MMs03779714
Type: Neutral
Formula: C11H13N3O4S
SMILES:   S(C#N)C1CC(OC1CO)N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C11H13N3O4S/c1-6-3-14(11(17)13-10(6)16)9-2-8(19-5-12)7(4-15)18-9/h3,7-9,15H,2,4H2,1H3,(H,13,16,17)/t7-,8+,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.2509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.308 g/mol  logS: -1.92066  SlogP: 0.132184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15681  Sterimol/B1: 2.62785  Sterimol/B2: 4.73875  Sterimol/B3: 4.99275
  Sterimol/B4: 6.22418  Sterimol/L: 12.825 
 
 Surface and Volume Properties
  Accessible surface: 479.922  Positive charged surface: 278.726  Negative charged surface: 201.196  Volume: 240.875
  Hydrophobic surface: 207.144  Hydrophilic surface: 272.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.