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NCID-ZINC05103913

 MMsINC code: MMs02440256
Type: Neutral
Formula: C13H15N7O4S
SMILES:   S=C1NC(=NN1)c1c2c(ncnc2N)n(c1)C1OC(CO)C(O)C1O
InChI:   InChI=1/C13H15N7O4S/c14-9-6-4(10-17-13(25)19-18-10)1-20(11(6)16-3-15-9)12-8(23)7(22)5(2-21)24-12/h1,3,5,7-8,12,21-23H,2H2,(H2,14,15,16)(H2,17,18,19,25)/t5-,7+,8+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=109.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.374 g/mol  logS: -3.08902  SlogP: -2.1402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568332  Sterimol/B1: 2.65312  Sterimol/B2: 3.89228  Sterimol/B3: 6.81078
  Sterimol/B4: 7.0108  Sterimol/L: 12.9207 
 
 Surface and Volume Properties
  Accessible surface: 555.439  Positive charged surface: 354.243  Negative charged surface: 195.484  Volume: 295
  Hydrophobic surface: 127.138  Hydrophilic surface: 428.301
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02440257
NCID-ZINC05103913