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PUBCHEM-ZINC00022751

 MMsINC code: MMs02626859
Type: Neutral
Formula: C10H14N4O3S
SMILES:   S1CC(=O)N(CCN2C=CC(=NC2=O)N)C1CO
InChI:   InChI=1/C10H14N4O3S/c11-7-1-2-13(10(17)12-7)3-4-14-8(16)6-18-9(14)5-15/h1-2,9,15H,3-6H2,(H2,11,12,17)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.313 g/mol  logS: -1.39331  SlogP: -0.8133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067778  Sterimol/B1: 3.09079  Sterimol/B2: 3.18465  Sterimol/B3: 3.69342
  Sterimol/B4: 5.1506  Sterimol/L: 13.9674 
 
 Surface and Volume Properties
  Accessible surface: 461.258  Positive charged surface: 304.848  Negative charged surface: 156.41  Volume: 233
  Hydrophobic surface: 215.367  Hydrophilic surface: 245.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.