MMsINC Database Search


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MMsINC code: MMs00996549

Type: Neutral
Formula: C₂₄H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)NCCc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C24H26N2O3S/c1-20-12-14-23(15-13-20)30(28,29)26(18-22-10-6-3-7-11-22)19-24(27)25-17-16-21-8-4-2-5-9-21/h2-15H,16-19H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0662 kcal/mol

Physical Properties
Molecular Weight: 422.549 g/mol	logS: -5.5422	SlogP: 3.81119	Reactive groups: 0

Topological Properties
Globularity: 0.0708509	Sterimol/B1: 2.42089	Sterimol/B2: 3.1202	Sterimol/B3: 5.08894
Sterimol/B4: 11.6889	Sterimol/L: 18.6972

Surface and Volume Properties
Accessible surface: 722.05	Positive charged surface: 417.17	Negative charged surface: 304.881	Volume: 412.625
Hydrophobic surface: 637.821	Hydrophilic surface: 84.229

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.