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MAYBRIDGE-ZINC00147100

 MMsINC code: MMs02140859
Type: Neutral
Formula: C15H20N4O3S
SMILES:   S=C(Nc1ccc(cc1)C(OCC)=O)NCCN1CCNC1=O
InChI:   InChI=1/C15H20N4O3S/c1-2-22-13(20)11-3-5-12(6-4-11)18-14(23)16-7-9-19-10-8-17-15(19)21/h3-6H,2,7-10H2,1H3,(H,17,21)(H2,16,18,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.416 g/mol  logS: -3.41041  SlogP: 1.1749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288295  Sterimol/B1: 2.67773  Sterimol/B2: 3.72592  Sterimol/B3: 4.15006
  Sterimol/B4: 4.48298  Sterimol/L: 21.1621 
 
 Surface and Volume Properties
  Accessible surface: 610.557  Positive charged surface: 426.038  Negative charged surface: 184.519  Volume: 313
  Hydrophobic surface: 385.313  Hydrophilic surface: 225.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.