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ENAMINE-ZINC06933150

 MMsINC code: MMs01712848
Type: Ionized
Formula: C20H21N4O3S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)C(NC(=O)c1ccc(-n2nc(cc2C)C)cc1)C
InChI:   InChI=1/C20H22N4O3S/c1-13-12-14(2)24(23-13)18-8-4-17(5-9-18)20(25)22-15(3)16-6-10-19(11-7-16)28(21,26)27/h4-12,15H,1-3H3,(H3,21,22,25,26,27)/p-1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.479 g/mol  logS: -4.65781  SlogP: 3.04724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070806  Sterimol/B1: 2.67584  Sterimol/B2: 3.17698  Sterimol/B3: 5.66479
  Sterimol/B4: 8.0877  Sterimol/L: 19.501 
 
 Surface and Volume Properties
  Accessible surface: 675.585  Positive charged surface: 342.218  Negative charged surface: 333.367  Volume: 369.125
  Hydrophobic surface: 500.944  Hydrophilic surface: 174.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  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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Parent related molecule:


MMs01712847
ENAMINE-ZINC06933150