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NCID-ZINC04958265

 MMsINC code: MMs02418469
Type: Neutral
Formula: C10H13N5O4S2
SMILES:   S=C1N=C(NC=2N(C3OC(CO)C(O)C3O)C(=S)NC1=2)N
InChI:   InChI=1/C10H13N5O4S2/c11-9-13-6-3(7(20)14-9)12-10(21)15(6)8-5(18)4(17)2(1-16)19-8/h2,4-5,8,16-18H,1H2,(H,12,21)(H3,11,13,14,20)/t2-,4+,5-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.377 g/mol  logS: -3.36221  SlogP: -2.9701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101794  Sterimol/B1: 3.23821  Sterimol/B2: 3.46524  Sterimol/B3: 3.75657
  Sterimol/B4: 7.92471  Sterimol/L: 13.2843 
 
 Surface and Volume Properties
  Accessible surface: 480.863  Positive charged surface: 283.783  Negative charged surface: 197.08  Volume: 259.375
  Hydrophobic surface: 96.825  Hydrophilic surface: 384.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.