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NCID-ZINC05125167

 MMsINC code: MMs02444277
Type: Neutral
Formula: C13H19N5O4S
SMILES:   S(CC)C1C(O)C(OC1n1c2ncnc(N)c2nc1)C(O)CO
InChI:   InChI=1/C13H19N5O4S/c1-2-23-10-8(21)9(6(20)3-19)22-13(10)18-5-17-7-11(14)15-4-16-12(7)18/h4-6,8-10,13,19-21H,2-3H2,1H3,(H2,14,15,16)/t6-,8-,9+,10+,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.392 g/mol  logS: -2.28177  SlogP: -0.7628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10039  Sterimol/B1: 2.27897  Sterimol/B2: 3.35762  Sterimol/B3: 3.49551
  Sterimol/B4: 9.7751  Sterimol/L: 14.6466 
 
 Surface and Volume Properties
  Accessible surface: 560.66  Positive charged surface: 430.348  Negative charged surface: 130.312  Volume: 297.5
  Hydrophobic surface: 253.962  Hydrophilic surface: 306.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.