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PUBCHEM-ZINC05390270

 MMsINC code: MMs03255699
Type: Neutral
Formula: C13H14N6O4S2
SMILES:   S=C1NC(=S)Nc2n(c3ncnc(N)c3c12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C13H14N6O4S2/c14-8-4-5-10(17-13(25)18-11(5)24)19(9(4)16-2-15-8)12-7(22)6(21)3(1-20)23-12/h2-3,6-7,12,20-22H,1H2,(H2,14,15,16)(H2,17,18,24,25)/t3-,6+,7+,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.425 g/mol  logS: -4.63964  SlogP: -1.304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115028  Sterimol/B1: 2.30883  Sterimol/B2: 4.13855  Sterimol/B3: 4.2504
  Sterimol/B4: 10.0275  Sterimol/L: 14.2161 
 
 Surface and Volume Properties
  Accessible surface: 542.788  Positive charged surface: 335.57  Negative charged surface: 201.246  Volume: 301.125
  Hydrophobic surface: 141.018  Hydrophilic surface: 401.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.