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SIAL-ZINC04523118

 MMsINC code: MMs03916741
Type: Ionized
Formula: C25H21N3O3S-2
SMILES:   S=C=Nc1cc(C(=O)[O-])c(cc1)C1=C2C=CC(N(C)C)=C[C-]2Oc2c1ccc(N(
C)C)c2
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)18-8-5-15(26-14-32)11-21(18)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)=118.241 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: 0.0793688  Sterimol/B1: 3.74355  Sterimol/B2: 3.90393  Sterimol/B3: 5.2378
  Sterimol/B4: 12.164  Sterimol/L: 16.4247 
 
 Surface and Volume Properties
  Accessible surface: 720.034  Positive charged surface: 449.688  Negative charged surface: 270.346  Volume: 421
  Hydrophobic surface: 503.036  Hydrophilic surface: 216.998
 
 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:


MMs03916740
SIAL-ZINC04523118