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ENAMINE-ZINC03440743

 MMsINC code: MMs01443926
Type: Neutral
Formula: C23H24Cl2N4O5S
SMILES:   Clc1cc(Cl)ccc1C1(NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc(cc3)C)CC
2)C1=O)C
InChI:   InChI=1/C23H24Cl2N4O5S/c1-15-3-6-17(7-4-15)35(33,34)28-11-9-27(10-12-28)20(30)14-29-21(31)23(2,26-22(29)32)18-8-5-16(24)13-19(18)25/h3-8,13H,9-12,14H2,1-2H3,(H,26,32)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 539.44 g/mol  logS: -5.99542  SlogP: 2.91342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822269  Sterimol/B1: 2.1707  Sterimol/B2: 5.0716  Sterimol/B3: 5.68645
  Sterimol/B4: 6.90047  Sterimol/L: 21.0696 
 
 Surface and Volume Properties
  Accessible surface: 769.333  Positive charged surface: 397.98  Negative charged surface: 371.353  Volume: 451.75
  Hydrophobic surface: 597.167  Hydrophilic surface: 172.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.