MMsINC Database Search


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MMsINC code: MMs02725243

Type: Neutral
Formula: C₂₅H₂₈N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc(cc(c1)C)C)c1ccc(NC(=O)c2ccc(cc2)C(C)(C)C)cc1

InChI:

InChI=1/C25H28N2O3S/c1-17-14-18(2)16-22(15-17)27-31(29,30)23-12-10-21(11-13-23)26-24(28)19-6-8-20(9-7-19)25(3,4)5/h6-16,27H,1-5H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.738 kcal/mol

Physical Properties
Molecular Weight: 436.576 g/mol	logS: -7.98413	SlogP: 5.65404	Reactive groups: 0

Topological Properties
Globularity: 0.0858439	Sterimol/B1: 2.2009	Sterimol/B2: 3.15518	Sterimol/B3: 7.29469
Sterimol/B4: 7.95472	Sterimol/L: 18.9405

Surface and Volume Properties
Accessible surface: 737.746	Positive charged surface: 429.275	Negative charged surface: 308.472	Volume: 422.875
Hydrophobic surface: 567.693	Hydrophilic surface: 170.053

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.