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NCID-ZINC04775801

 MMsINC code: MMs02404339
Type: Neutral
Formula: C11H13N5O2S
SMILES:   S(C)c1nc(N)c2ncn(c2n1)C1OCC(O)C=C1
InChI:   InChI=1/C11H13N5O2S/c1-19-11-14-9(12)8-10(15-11)16(5-13-8)7-3-2-6(17)4-18-7/h2-3,5-7,17H,4H2,1H3,(H2,12,14,15)/t6-,7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.324 g/mol  logS: -3.49672  SlogP: 0.6718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921912  Sterimol/B1: 2.6163  Sterimol/B2: 3.82298  Sterimol/B3: 3.8986
  Sterimol/B4: 6.41027  Sterimol/L: 13.5138 
 
 Surface and Volume Properties
  Accessible surface: 480.821  Positive charged surface: 324.44  Negative charged surface: 156.381  Volume: 241.75
  Hydrophobic surface: 233.959  Hydrophilic surface: 246.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.