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ENAMINE-ZINC02199083

 MMsINC code: MMs01248487
Type: Neutral
Formula: C25H21N5O4S
SMILES:   S(=O)(=O)(Nc1ccc(-n2c3nc4c(nc3c(C(OCC)=O)c2N)cccc4)cc1)c1ccc
cc1
InChI:   InChI=1/C25H21N5O4S/c1-2-34-25(31)21-22-24(28-20-11-7-6-10-19(20)27-22)30(23(21)26)17-14-12-16(13-15-17)29-35(32,33)18-8-4-3-5-9-18/h3-15,29H,2,26H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.54 g/mol  logS: -6.77319  SlogP: 4.1334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624032  Sterimol/B1: 2.38715  Sterimol/B2: 3.13996  Sterimol/B3: 5.24621
  Sterimol/B4: 12.2591  Sterimol/L: 17.1985 
 
 Surface and Volume Properties
  Accessible surface: 764.897  Positive charged surface: 433.378  Negative charged surface: 331.519  Volume: 434.125
  Hydrophobic surface: 547.875  Hydrophilic surface: 217.022
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.