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PUBCHEM-ZINC00236248

 MMsINC code: MMs02643279
Type: Neutral
Formula: C12H17N3O2S
SMILES:   s1ccnc1NC(=O)CNC(=O)C1CCCCC1
InChI:   InChI=1/C12H17N3O2S/c16-10(15-12-13-6-7-18-12)8-14-11(17)9-4-2-1-3-5-9/h6-7,9H,1-5,8H2,(H,14,17)(H,13,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.1625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.353 g/mol  logS: -3.08543  SlogP: 1.7781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279655  Sterimol/B1: 2.56383  Sterimol/B2: 2.76054  Sterimol/B3: 3.39174
  Sterimol/B4: 5.54888  Sterimol/L: 16.9 
 
 Surface and Volume Properties
  Accessible surface: 502.95  Positive charged surface: 341.189  Negative charged surface: 161.761  Volume: 248.75
  Hydrophobic surface: 389.778  Hydrophilic surface: 113.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.