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NCID-ZINC05085641

 MMsINC code: MMs02438978
Type: Neutral
Formula: C12H14N4O4S
SMILES:   S=C(N)c1c2c(ncnc2)n(c1)C1OC(CO)C(O)C1O
InChI:   InChI=1/C12H14N4O4S/c13-10(21)6-2-16(11-5(6)1-14-4-15-11)12-9(19)8(18)7(3-17)20-12/h1-2,4,7-9,12,17-19H,3H2,(H2,13,21)/t7-,8+,9+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.334 g/mol  logS: -2.57881  SlogP: -1.2275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736943  Sterimol/B1: 3.24578  Sterimol/B2: 3.33487  Sterimol/B3: 4.69821
  Sterimol/B4: 6.21586  Sterimol/L: 12.1897 
 
 Surface and Volume Properties
  Accessible surface: 491.184  Positive charged surface: 320.362  Negative charged surface: 165.17  Volume: 261.625
  Hydrophobic surface: 158.945  Hydrophilic surface: 332.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02438979
NCID-ZINC05085641