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ENAMINE-ZINC03521658

 MMsINC code: MMs01489398
Type: Neutral
Formula: C18H24N4O3S
SMILES:   S(C(C(=O)NC(=O)N)C)C1=Nc2c(cccc2)C(=O)N1CCCCCC
InChI:   InChI=1/C18H24N4O3S/c1-3-4-5-8-11-22-16(24)13-9-6-7-10-14(13)20-18(22)26-12(2)15(23)21-17(19)25/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H3,19,21,23,25)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.3988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.481 g/mol  logS: -6.04224  SlogP: 3.0268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690233  Sterimol/B1: 2.10957  Sterimol/B2: 4.8341  Sterimol/B3: 5.92148
  Sterimol/B4: 9.70542  Sterimol/L: 15.6866 
 
 Surface and Volume Properties
  Accessible surface: 660.827  Positive charged surface: 436.071  Negative charged surface: 224.757  Volume: 354.125
  Hydrophobic surface: 410.648  Hydrophilic surface: 250.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.