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PUBCHEM-ZINC04823387

 MMsINC code: MMs03175430
Type: Neutral
Formula: C17H19N5O3S
SMILES:   S(Cc1ccccc1)C1C(O)C(OC1CO)n1c2ncnc(N)c2nc1
InChI:   InChI=1/C17H19N5O3S/c18-15-12-16(20-8-19-15)22(9-21-12)17-13(24)14(11(6-23)25-17)26-7-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H2,18,19,20)/t11-,13-,14-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.437 g/mol  logS: -3.925  SlogP: 1.323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852104  Sterimol/B1: 2.10367  Sterimol/B2: 3.47373  Sterimol/B3: 4.95938
  Sterimol/B4: 7.78619  Sterimol/L: 18.6131 
 
 Surface and Volume Properties
  Accessible surface: 619.653  Positive charged surface: 424.301  Negative charged surface: 195.352  Volume: 333.75
  Hydrophobic surface: 347.449  Hydrophilic surface: 272.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.