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ENAMINE-ZINC02725782

 MMsINC code: MMs01286430
Type: Neutral
Formula: C21H14N4O3S
SMILES:   s1c2n(nc(c2cc1C(=O)N1C(=O)c2c(cccc2N)C1=O)C)-c1ccccc1
InChI:   InChI=1/C21H14N4O3S/c1-11-14-10-16(29-21(14)25(23-11)12-6-3-2-4-7-12)19(27)24-18(26)13-8-5-9-15(22)17(13)20(24)28/h2-10H,22H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.434 g/mol  logS: -6.69597  SlogP: 3.41402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434328  Sterimol/B1: 2.20672  Sterimol/B2: 2.55347  Sterimol/B3: 4.53423
  Sterimol/B4: 9.69653  Sterimol/L: 17.5536 
 
 Surface and Volume Properties
  Accessible surface: 634.204  Positive charged surface: 325.776  Negative charged surface: 302.771  Volume: 348.75
  Hydrophobic surface: 475.375  Hydrophilic surface: 158.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.