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ENAMINE-ZINC03214255

 MMsINC code: MMs01308789
Type: Neutral
Formula: C30H24ClN5O4S
SMILES:   Clc1ccccc1NS(=O)(=O)c1cc(ccc1)C(=O)N\N=C\c1cn(nc1-c1ccc(OC)c
c1)-c1ccccc1
InChI:   InChI=1/C30H24ClN5O4S/c1-40-25-16-14-21(15-17-25)29-23(20-36(34-29)24-9-3-2-4-10-24)19-32-33-30(37)22-8-7-11-26(18-22)41(38,39)35-28-13-6-5-12-27(28)31/h2-20,35H,1H3,(H,33,37)/b32-19+

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Potential Energy
Epot(MMFF94)=164.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 586.072 g/mol  logS: -8.53375  SlogP: 5.766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629232  Sterimol/B1: 2.15497  Sterimol/B2: 2.6839  Sterimol/B3: 6.96293
  Sterimol/B4: 11.8842  Sterimol/L: 21.7519 
 
 Surface and Volume Properties
  Accessible surface: 851.769  Positive charged surface: 442.009  Negative charged surface: 409.76  Volume: 519.75
  Hydrophobic surface: 691.732  Hydrophilic surface: 160.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.