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SIAL-ZINC04523132

 MMsINC code: MMs03916743
Type: Ionized
Formula: C25H21N3O3S-2
SMILES:   S=C=Nc1cc(C2=C3C=CC(N(C)C)=C[C-]3Oc3c2ccc(N(C)C)c3)c(cc1)C(=
O)[O-]
InChI:   InChI=1/C25H22N3O3S/c1-27(2)16-6-9-19-22(12-16)31-23-13-17(28(3)4)7-10-20(23)24(19)21-11-15(26-14-32)5-8-18(21)25(29)30/h5-13H,1-4H3,(H,29,30)/q-1/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.527 g/mol  logS: -6.29687  SlogP: 3.40928  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0970416  Sterimol/B1: 3.93508  Sterimol/B2: 5.11136  Sterimol/B3: 5.18957
  Sterimol/B4: 10.9445  Sterimol/L: 16.4473 
 
 Surface and Volume Properties
  Accessible surface: 722.356  Positive charged surface: 450.363  Negative charged surface: 271.993  Volume: 421.125
  Hydrophobic surface: 505.618  Hydrophilic surface: 216.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 3  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03916742
SIAL-ZINC04523132