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NCID-ZINC04783642

 MMsINC code: MMs02406063
Type: Ionized
Formula: C13H17N4O4S-
SMILES:   S(CCC)c1ncnc2n(cnc12)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C13H17N4O4S/c1-2-3-22-12-8-11(14-5-15-12)17(6-16-8)13-10(20)9(19)7(4-18)21-13/h5-7,9-10,13,18-19H,2-4H2,1H3/q-1/t7-,9+,10+,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.369 g/mol  logS: -2.8637  SlogP: 0.4736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468426  Sterimol/B1: 3.6119  Sterimol/B2: 3.62491  Sterimol/B3: 3.74826
  Sterimol/B4: 4.18078  Sterimol/L: 18.1476 
 
 Surface and Volume Properties
  Accessible surface: 548.937  Positive charged surface: 380.399  Negative charged surface: 168.538  Volume: 282.5
  Hydrophobic surface: 303.876  Hydrophilic surface: 245.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 1  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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Parent related molecule:


MMs02406062
NCID-ZINC04783642