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NCID-ZINC04792004

 MMsINC code: MMs02406356
Type: Neutral
Formula: C12H13N5O4S
SMILES:   S(CC#N)c1ncnc2n(cnc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C12H13N5O4S/c13-1-2-22-11-7-10(14-4-15-11)17(5-16-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,2-3H2/t6-,8+,9+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.333 g/mol  logS: -2.64057  SlogP: -0.851016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460294  Sterimol/B1: 2.53408  Sterimol/B2: 2.6159  Sterimol/B3: 4.08484
  Sterimol/B4: 6.29442  Sterimol/L: 16.4157 
 
 Surface and Volume Properties
  Accessible surface: 524.206  Positive charged surface: 357.093  Negative charged surface: 167.113  Volume: 268.75
  Hydrophobic surface: 177.889  Hydrophilic surface: 346.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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


MMs02406357
NCID-ZINC04792004