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NCID-ZINC04776066

 MMsINC code: MMs02404598
Type: Neutral
Formula: C14H17N5O5S
SMILES:   S=C1NC(=Nc2n(cnc12)C1OC(COC(=O)C)C(OC(=O)C)C1)N
InChI:   InChI=1/C14H17N5O5S/c1-6(20)22-4-9-8(23-7(2)21)3-10(24-9)19-5-16-11-12(19)17-14(15)18-13(11)25/h5,8-10H,3-4H2,1-2H3,(H3,15,17,18,25)/t8-,9-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.386 g/mol  logS: -3.55939  SlogP: -0.0142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872013  Sterimol/B1: 2.08525  Sterimol/B2: 3.25629  Sterimol/B3: 5.41973
  Sterimol/B4: 9.82792  Sterimol/L: 16.0636 
 
 Surface and Volume Properties
  Accessible surface: 606.8  Positive charged surface: 367.159  Negative charged surface: 239.64  Volume: 311.25
  Hydrophobic surface: 307.371  Hydrophilic surface: 299.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.