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ENAMINE-ZINC03434050

 MMsINC code: MMs01439367
Type: Neutral
Formula: C18H18N4O2S
SMILES:   S(C(C(=O)Nc1ccc(cc1)C(=O)N)C)c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C18H18N4O2S/c1-10-3-8-14-15(9-10)22-18(21-14)25-11(2)17(24)20-13-6-4-12(5-7-13)16(19)23/h3-9,11H,1-2H3,(H2,19,23)(H,20,24)(H,21,22)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.434 g/mol  logS: -6.4774  SlogP: 3.08952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240928  Sterimol/B1: 2.46935  Sterimol/B2: 3.16239  Sterimol/B3: 3.41734
  Sterimol/B4: 6.00228  Sterimol/L: 20.7032 
 
 Surface and Volume Properties
  Accessible surface: 626.076  Positive charged surface: 359.422  Negative charged surface: 266.654  Volume: 325.625
  Hydrophobic surface: 386.428  Hydrophilic surface: 239.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.