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NCID-ZINC04705723

 MMsINC code: MMs02394366
Type: Neutral
Formula: C17H20N6O4S
SMILES:   S(Cc1nc(ccc1)C)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1O)N
InChI:   InChI=1/C17H20N6O4S/c1-8-3-2-4-9(20-8)6-28-15-11-14(21-17(18)22-15)23(7-19-11)16-13(26)12(25)10(5-24)27-16/h2-4,7,10,12-13,16,24-26H,5-6H2,1H3,(H2,18,21,22)/t10-,12+,13-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=101.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.451 g/mol  logS: -3.56189  SlogP: 0.37762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547003  Sterimol/B1: 2.29011  Sterimol/B2: 3.56692  Sterimol/B3: 6.02346
  Sterimol/B4: 7.44648  Sterimol/L: 18.4241 
 
 Surface and Volume Properties
  Accessible surface: 661.829  Positive charged surface: 463.149  Negative charged surface: 198.679  Volume: 350.5
  Hydrophobic surface: 355.662  Hydrophilic surface: 306.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.