MMsINC Database Search


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MMsINC code: MMs00595278

Type: Neutral
Formula: C₁₅H₂₁NO₃S

SMILES:

S=C(N1CC(OC(C1)C)C)c1ccc(OC)cc1OC

InChI:

InChI=1/C15H21NO3S/c1-10-8-16(9-11(2)19-10)15(20)13-6-5-12(17-3)7-14(13)18-4/h5-7,10-11H,8-9H2,1-4H3/t10-,11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.031 kcal/mol

Physical Properties
Molecular Weight: 295.403 g/mol	logS: -3.94358	SlogP: 2.4885	Reactive groups: 0

Topological Properties
Globularity: 0.155728	Sterimol/B1: 4.33131	Sterimol/B2: 4.65435	Sterimol/B3: 5.18782
Sterimol/B4: 5.48706	Sterimol/L: 15.1911

Surface and Volume Properties
Accessible surface: 549.001	Positive charged surface: 394.131	Negative charged surface: 154.87	Volume: 288.25
Hydrophobic surface: 425.219	Hydrophilic surface: 123.782

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.