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NCID-ZINC04705735

 MMsINC code: MMs02394387
Type: Neutral
Formula: C14H21N5O4S
SMILES:   S(CCCC)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1O)N
InChI:   InChI=1/C14H21N5O4S/c1-2-3-4-24-12-8-11(17-14(15)18-12)19(6-16-8)13-10(22)9(21)7(5-20)23-13/h6-7,9-10,13,20-22H,2-5H2,1H3,(H2,15,17,18)/t7-,9+,10-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.419 g/mol  logS: -3.63002  SlogP: 0.0077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346552  Sterimol/B1: 3.14006  Sterimol/B2: 3.26865  Sterimol/B3: 3.48255
  Sterimol/B4: 6.68951  Sterimol/L: 18.581 
 
 Surface and Volume Properties
  Accessible surface: 605.32  Positive charged surface: 453.891  Negative charged surface: 151.429  Volume: 311.125
  Hydrophobic surface: 284.942  Hydrophilic surface: 320.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.