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ENAMINE-ZINC03305529

 MMsINC code: MMs01360864
Type: Neutral
Formula: C18H20N4O3S
SMILES:   s1c2cc(ccc2nc1NC(=O)CN1C(=O)C2(NC1=O)CCCC2)CC
InChI:   InChI=1/C18H20N4O3S/c1-2-11-5-6-12-13(9-11)26-16(19-12)20-14(23)10-22-15(24)18(21-17(22)25)7-3-4-8-18/h5-6,9H,2-4,7-8,10H2,1H3,(H,21,25)(H,19,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.2397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.449 g/mol  logS: -5.26283  SlogP: 2.66177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366599  Sterimol/B1: 3.39959  Sterimol/B2: 4.04204  Sterimol/B3: 4.36676
  Sterimol/B4: 5.35238  Sterimol/L: 19.43 
 
 Surface and Volume Properties
  Accessible surface: 626.483  Positive charged surface: 393.302  Negative charged surface: 233.181  Volume: 335.75
  Hydrophobic surface: 441.147  Hydrophilic surface: 185.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.