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PUBCHEM-ZINC05167373

 MMsINC code: MMs03219605
Type: Neutral
Formula: C12H21N3O5S
SMILES:   S(CCC1(N=N1)C)C1OC(CO)C(O)C(O)C1NC(=O)C
InChI:   InChI=1/C12H21N3O5S/c1-6(17)13-8-10(19)9(18)7(5-16)20-11(8)21-4-3-12(2)14-15-12/h7-11,16,18-19H,3-5H2,1-2H3,(H,13,17)/t7-,8-,9+,10-,11+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.382 g/mol  logS: -1.10014  SlogP: -0.7646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06746  Sterimol/B1: 2.05366  Sterimol/B2: 3.30473  Sterimol/B3: 3.31501
  Sterimol/B4: 10.9181  Sterimol/L: 14.665 
 
 Surface and Volume Properties
  Accessible surface: 555.056  Positive charged surface: 366.673  Negative charged surface: 188.383  Volume: 282.125
  Hydrophobic surface: 315.51  Hydrophilic surface: 239.546
 
 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.