MMsINC Database Search


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MMsINC code: MMs00770684

Type: Neutral
Formula: C₂₁H₂₃NO₃S

SMILES:

S(C(C(=O)N1CCC(CC1)C(OC)=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H23NO3S/c1-25-21(24)17-12-14-22(15-13-17)20(23)19(16-8-4-2-5-9-16)26-18-10-6-3-7-11-18/h2-11,17,19H,12-15H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.717 kcal/mol

Physical Properties
Molecular Weight: 369.485 g/mol	logS: -4.95779	SlogP: 4.0271	Reactive groups: 0

Topological Properties
Globularity: 0.127729	Sterimol/B1: 2.76022	Sterimol/B2: 3.32489	Sterimol/B3: 6.16867
Sterimol/B4: 6.60814	Sterimol/L: 17.6465

Surface and Volume Properties
Accessible surface: 615.383	Positive charged surface: 404.361	Negative charged surface: 211.022	Volume: 355.75
Hydrophobic surface: 530.956	Hydrophilic surface: 84.427

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.