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ENAMINE-ZINC03418013

 MMsINC code: MMs01430179
Type: Neutral
Formula: C23H21ClN4O4S
SMILES:   Clc1c2c(sc1C(=O)N(CCOC)C=1C(=O)NC(=O)N(Cc3ccccc3)C=1N)cccc2
InChI:   InChI=1/C23H21ClN4O4S/c1-32-12-11-27(22(30)19-17(24)15-9-5-6-10-16(15)33-19)18-20(25)28(23(31)26-21(18)29)13-14-7-3-2-4-8-14/h2-10H,11-13,25H2,1H3,(H,26,29,31)

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Potential Energy
Epot(MMFF94)=176.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.964 g/mol  logS: -6.55139  SlogP: 3.7895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869072  Sterimol/B1: 2.18159  Sterimol/B2: 3.90228  Sterimol/B3: 4.02176
  Sterimol/B4: 8.69259  Sterimol/L: 18.2591 
 
 Surface and Volume Properties
  Accessible surface: 687.237  Positive charged surface: 403.45  Negative charged surface: 278.652  Volume: 418.875
  Hydrophobic surface: 544.703  Hydrophilic surface: 142.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.