MMsINC Database Search


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MMsINC code: MMs02931729

Type: Neutral
Formula: C₂₅H₂₈N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCCc1ccccc1)c1cccc(C)c1C)c1ccc(cc1)C

InChI:

InChI=1/C25H28N2O3S/c1-19-12-14-23(15-13-19)31(29,30)27(24-11-7-8-20(2)21(24)3)18-25(28)26-17-16-22-9-5-4-6-10-22/h4-15H,16-18H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.319 kcal/mol

Physical Properties
Molecular Weight: 436.576 g/mol	logS: -6.23255	SlogP: 4.16603	Reactive groups: 0

Topological Properties
Globularity: 0.0537775	Sterimol/B1: 2.47252	Sterimol/B2: 3.02619	Sterimol/B3: 5.14283
Sterimol/B4: 9.38078	Sterimol/L: 20.4056

Surface and Volume Properties
Accessible surface: 725.175	Positive charged surface: 432.934	Negative charged surface: 292.242	Volume: 426.5
Hydrophobic surface: 639.656	Hydrophilic surface: 85.519

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.