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NCID-ZINC01676141

 MMsINC code: MMs02311374
Type: Neutral
Formula: C11H14N4O2S
SMILES:   S=C1N=CNc2n(cnc12)C1OC(CCC1)CO
InChI:   InChI=1/C11H14N4O2S/c16-4-7-2-1-3-8(17-7)15-6-14-9-10(15)12-5-13-11(9)18/h5-8,16H,1-4H2,(H,12,13,18)/t7-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.325 g/mol  logS: -2.8784  SlogP: 1.1679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104983  Sterimol/B1: 2.19027  Sterimol/B2: 3.3453  Sterimol/B3: 4.38587
  Sterimol/B4: 5.36378  Sterimol/L: 14.1166 
 
 Surface and Volume Properties
  Accessible surface: 467.95  Positive charged surface: 315.99  Negative charged surface: 151.96  Volume: 233.875
  Hydrophobic surface: 254.677  Hydrophilic surface: 213.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.