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PUBCHEM-ZINC04891202

 MMsINC code: MMs03181960
Type: Neutral
Formula: C13H22N4O3S
SMILES:   s1ccnc1NC(=O)CN(CCCOCC)C(=O)N(C)C
InChI:   InChI=1/C13H22N4O3S/c1-4-20-8-5-7-17(13(19)16(2)3)10-11(18)15-12-14-6-9-21-12/h6,9H,4-5,7-8,10H2,1-3H3,(H,14,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.41 g/mol  logS: -1.53177  SlogP: 1.4918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691653  Sterimol/B1: 2.27113  Sterimol/B2: 3.31971  Sterimol/B3: 3.98174
  Sterimol/B4: 9.29233  Sterimol/L: 17.0393 
 
 Surface and Volume Properties
  Accessible surface: 590.39  Positive charged surface: 443.715  Negative charged surface: 146.675  Volume: 297.25
  Hydrophobic surface: 457.941  Hydrophilic surface: 132.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.