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NCID-ZINC05181531

 MMsINC code: MMs02446513
Type: Neutral
Formula: C16H21N5O4S2
SMILES:   S(CC=C)c1nc(nc2n(C3OC(CO)C(O)C3O)c(SCC=C)nc12)N
InChI:   InChI=1/C16H21N5O4S2/c1-3-5-26-13-9-12(19-15(17)20-13)21(16(18-9)27-6-4-2)14-11(24)10(23)8(7-22)25-14/h3-4,8,10-11,14,22-24H,1-2,5-7H2,(H2,17,19,20)/t8-,10+,11-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.507 g/mol  logS: -5.20142  SlogP: 0.6717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676818  Sterimol/B1: 3.10175  Sterimol/B2: 3.49975  Sterimol/B3: 4.68129
  Sterimol/B4: 10.5153  Sterimol/L: 16.4168 
 
 Surface and Volume Properties
  Accessible surface: 652.007  Positive charged surface: 441.23  Negative charged surface: 210.778  Volume: 358.625
  Hydrophobic surface: 267.147  Hydrophilic surface: 384.86
 
 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.