MMsINC Database Search


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MMsINC code: MMs02790270

Type: Neutral
Formula: C₂₃H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N(CC1=Cc2cc(OC)ccc2NC1=O)Cc1cccnc1)c1ccccc1

InChI:

InChI=1/C23H21N3O4S/c1-30-20-9-10-22-18(13-20)12-19(23(27)25-22)16-26(15-17-6-5-11-24-14-17)31(28,29)21-7-3-2-4-8-21/h2-14H,15-16H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9886 kcal/mol

Physical Properties
Molecular Weight: 435.504 g/mol	logS: -4.49282	SlogP: 3.5832	Reactive groups: 0

Topological Properties
Globularity: 0.080451	Sterimol/B1: 3.89311	Sterimol/B2: 3.94055	Sterimol/B3: 4.26791
Sterimol/B4: 6.11525	Sterimol/L: 18.6201

Surface and Volume Properties
Accessible surface: 635.711	Positive charged surface: 404.005	Negative charged surface: 231.706	Volume: 394.5
Hydrophobic surface: 503.707	Hydrophilic surface: 132.004

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.