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NCID-ZINC05350816

 MMsINC code: MMs02453878
Type: Ionized
Formula: C14H21N4O5S2-
SMILES:   S(C)c1ncnc2n(cnc12)C(SCC)C([O-])C(O)C(O)C(O)CO
InChI:   InChI=1/C14H21N4O5S2/c1-3-25-14(11(23)10(22)9(21)7(20)4-19)18-6-17-8-12(18)15-5-16-13(8)24-2/h5-7,9-11,14,19-22H,3-4H2,1-2H3/q-1/t7-,9-,10-,11-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.477 g/mol  logS: -2.95725  SlogP: -0.2305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948213  Sterimol/B1: 2.24851  Sterimol/B2: 3.77345  Sterimol/B3: 5.15013
  Sterimol/B4: 9.26994  Sterimol/L: 18.3942 
 
 Surface and Volume Properties
  Accessible surface: 613.447  Positive charged surface: 402.733  Negative charged surface: 210.715  Volume: 332.375
  Hydrophobic surface: 336.962  Hydrophilic surface: 276.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 1  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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Parent related molecule:


MMs02453877
NCID-ZINC05350816