MMsINC Database Search


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MMsINC code: MMs02597533

Type: Neutral
Formula: C₂₁H₂₅NO₃S

SMILES:

S(Cc1ccc(cc1)C(OC(C)C)=O)CC(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C21H25NO3S/c1-4-16-7-11-19(12-8-16)22-20(23)14-26-13-17-5-9-18(10-6-17)21(24)25-15(2)3/h5-12,15H,4,13-14H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1018 kcal/mol

Physical Properties
Molecular Weight: 371.501 g/mol	logS: -6.37204	SlogP: 4.95247	Reactive groups: 0

Topological Properties
Globularity: 0.0208966	Sterimol/B1: 2.92207	Sterimol/B2: 3.10195	Sterimol/B3: 4.17353
Sterimol/B4: 6.60831	Sterimol/L: 23.5353

Surface and Volume Properties
Accessible surface: 715.698	Positive charged surface: 453.022	Negative charged surface: 262.676	Volume: 370.625
Hydrophobic surface: 542.322	Hydrophilic surface: 173.376

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.