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NCID-ZINC04972462

 MMsINC code: MMs02421185
Type: Neutral
Formula: C15H16N4O4S
SMILES:   S(CC=C)c1ncnc2n(cc(c12)C#N)C1OC(CO)C(O)C1O
InChI:   InChI=1/C15H16N4O4S/c1-2-3-24-14-10-8(4-16)5-19(13(10)17-7-18-14)15-12(22)11(21)9(6-20)23-15/h2,5,7,9,11-12,15,20-22H,1,3,6H2/t9-,11+,12+,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.383 g/mol  logS: -3.45312  SlogP: 0.288084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530775  Sterimol/B1: 3.09307  Sterimol/B2: 4.47398  Sterimol/B3: 5.04063
  Sterimol/B4: 5.46776  Sterimol/L: 17.8756 
 
 Surface and Volume Properties
  Accessible surface: 579.121  Positive charged surface: 392.302  Negative charged surface: 181.722  Volume: 306
  Hydrophobic surface: 240.47  Hydrophilic surface: 338.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.