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NCID-ZINC05665541

 MMsINC code: MMs02485888
Type: Ionized
Formula: C13H19N4O5S2-
SMILES:   S(C)c1ncnc2n(cnc12)C(SC)C([O-])C(O)C(O)C(O)CO
InChI:   InChI=1/C13H19N4O5S2/c1-23-12-7-11(14-4-15-12)17(5-16-7)13(24-2)10(22)9(21)8(20)6(19)3-18/h4-6,8-10,13,18-21H,3H2,1-2H3/q-1/t6-,8-,9-,10-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.45 g/mol  logS: -2.63004  SlogP: -0.6206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860975  Sterimol/B1: 2.44117  Sterimol/B2: 4.1413  Sterimol/B3: 4.18688
  Sterimol/B4: 7.66146  Sterimol/L: 18.4257 
 
 Surface and Volume Properties
  Accessible surface: 584.055  Positive charged surface: 362.771  Negative charged surface: 221.284  Volume: 317.25
  Hydrophobic surface: 315.336  Hydrophilic surface: 268.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 1  Basic groups: 0
  Chiral centers: 5
 
 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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Parent related molecule:


MMs02485887
NCID-ZINC05665541