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NCID-ZINC01610279

 MMsINC code: MMs02261129
Type: Neutral
Formula: C13H19N5O4S
SMILES:   S(CC)c1nc(N)c2ncn(c2n1)C1OC(C)C(O)C(O)C1O
InChI:   InChI=1/C13H19N5O4S/c1-3-23-13-16-10(14)6-11(17-13)18(4-15-6)12-9(21)8(20)7(19)5(2)22-12/h4-5,7-9,12,19-21H,3H2,1-2H3,(H2,14,16,17)/t5-,7+,8-,9-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.392 g/mol  logS: -3.24024  SlogP: -0.384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635192  Sterimol/B1: 2.59167  Sterimol/B2: 3.40504  Sterimol/B3: 4.19203
  Sterimol/B4: 7.4551  Sterimol/L: 16.4247 
 
 Surface and Volume Properties
  Accessible surface: 567.985  Positive charged surface: 418.906  Negative charged surface: 149.079  Volume: 293.625
  Hydrophobic surface: 254.022  Hydrophilic surface: 313.963
 
 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.