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ENAMINE-ZINC03328706

 MMsINC code: MMs01375216
Type: Neutral
Formula: C20H18N4O5S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(=O)C=1C(=O)NC(=O)N(C)C=1
N
InChI:   InChI=1/C20H18N4O5S/c1-23-18(21)16(19(26)22-20(23)27)17(25)13-6-4-7-14(11-13)30(28,29)24-10-9-12-5-2-3-8-15(12)24/h2-8,11H,9-10,21H2,1H3,(H,22,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.453 g/mol  logS: -4.38331  SlogP: 0.97257  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100571  Sterimol/B1: 2.73575  Sterimol/B2: 3.12477  Sterimol/B3: 6.03192
  Sterimol/B4: 6.21114  Sterimol/L: 17.2985 
 
 Surface and Volume Properties
  Accessible surface: 632.903  Positive charged surface: 365.276  Negative charged surface: 267.627  Volume: 362.125
  Hydrophobic surface: 393.694  Hydrophilic surface: 239.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.