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PUBCHEM-ZINC06863892

MMsINC code: MMs03882108

Type: Ionized
Formula: C₂₃H₂₁N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)\C(=C/c1ccccc1)\c1ccccc1

InChI:

InChI=1/C23H22N2O3S/c24-29(27,28)21-13-11-18(12-14-21)15-16-25-23(26)22(20-9-5-2-6-10-20)17-19-7-3-1-4-8-19/h1-14,17H,15-16H2,(H3,24,25,26,27,28)/p-1/b22-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1358 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 405.498 g/mol	logS: -5.89469	SlogP: 3.55767	Reactive groups: 0

Topological Properties
Globularity: 0.0716655	Sterimol/B1: 2.56589	Sterimol/B2: 3.58935	Sterimol/B3: 3.71537
Sterimol/B4: 11.8181	Sterimol/L: 17.9718

Surface and Volume Properties
Accessible surface: 712.097	Positive charged surface: 365.513	Negative charged surface: 346.585	Volume: 386.875
Hydrophobic surface: 577.948	Hydrophilic surface: 134.149

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1

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Parent related molecule:

MMs03882107
PUBCHEM-ZINC06863892