MMsINC Database Search


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MMsINC code: MMs00844364

Type: Neutral
Formula: C₁₇H₂₅NO₃S

SMILES:

S(=O)(=O)(CCC(=O)NC1CCCCC1C)c1ccc(cc1)C

InChI:

InChI=1/C17H25NO3S/c1-13-7-9-15(10-8-13)22(20,21)12-11-17(19)18-16-6-4-3-5-14(16)2/h7-10,14,16H,3-6,11-12H2,1-2H3,(H,18,19)/t14-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9612 kcal/mol

Physical Properties
Molecular Weight: 323.457 g/mol	logS: -3.72689	SlogP: 2.85372	Reactive groups: 0

Topological Properties
Globularity: 0.0549615	Sterimol/B1: 2.43757	Sterimol/B2: 4.21095	Sterimol/B3: 4.63557
Sterimol/B4: 5.43869	Sterimol/L: 17.9277

Surface and Volume Properties
Accessible surface: 588.526	Positive charged surface: 371.355	Negative charged surface: 217.171	Volume: 317.25
Hydrophobic surface: 487.004	Hydrophilic surface: 101.522

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.