MMsINC Database Search


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MMsINC code: MMs02978360

Type: Neutral
Formula: C₂₅H₂₈N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C)CC(=O)NCCc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C25H28N2O3S/c1-20-8-12-23(13-9-20)18-27(31(29,30)24-14-10-21(2)11-15-24)19-25(28)26-17-16-22-6-4-3-5-7-22/h3-15H,16-19H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7036 kcal/mol

Physical Properties
Molecular Weight: 436.576 g/mol	logS: -6.01612	SlogP: 4.11961	Reactive groups: 0

Topological Properties
Globularity: 0.0636507	Sterimol/B1: 2.45607	Sterimol/B2: 2.64429	Sterimol/B3: 6.17942
Sterimol/B4: 8.86428	Sterimol/L: 19.8823

Surface and Volume Properties
Accessible surface: 736.24	Positive charged surface: 429.1	Negative charged surface: 307.14	Volume: 427.5
Hydrophobic surface: 634.957	Hydrophilic surface: 101.283

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.