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ENAMINE-ZINC03443746

 MMsINC code: MMs01445893
Type: Ionized
Formula: C24H18N3O7S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(NC(=O)COC(=O)c2cc3c(cc2)C(=O)N(Cc2cc
ccc2)C3=O)cc1
InChI:   InChI=1/C24H19N3O7S/c25-35(32,33)18-9-7-17(8-10-18)26-21(28)14-34-24(31)16-6-11-19-20(12-16)23(30)27(22(19)29)13-15-4-2-1-3-5-15/h1-12H,13-14H2,(H3,25,26,28,32,33)/p-1

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Potential Energy
Epot(MMFF94)=73.9464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.488 g/mol  logS: -6.33179  SlogP: 2.5163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296679  Sterimol/B1: 2.44904  Sterimol/B2: 3.78323  Sterimol/B3: 4.93744
  Sterimol/B4: 5.99686  Sterimol/L: 24.103 
 
 Surface and Volume Properties
  Accessible surface: 763.072  Positive charged surface: 375.736  Negative charged surface: 387.337  Volume: 425.125
  Hydrophobic surface: 496.717  Hydrophilic surface: 266.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 3  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: 0
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Parent related molecule:


MMs01445892
ENAMINE-ZINC03443746