MMsINC Database Search


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MMsINC code: MMs02362390

Type: Neutral
Formula: C₁₄H₁₇NO₂S

SMILES:

S1C(CC)(c2ccccc2)C(=O)NC(=O)C1CC

InChI:

InChI=1/C14H17NO2S/c1-3-11-12(16)15-13(17)14(4-2,18-11)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3,(H,15,16,17)/t11-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8549 kcal/mol

Physical Properties
Molecular Weight: 263.361 g/mol	logS: -4.117	SlogP: 2.7716	Reactive groups: 0

Topological Properties
Globularity: 0.359715	Sterimol/B1: 2.76777	Sterimol/B2: 3.42256	Sterimol/B3: 5.31726
Sterimol/B4: 6.99728	Sterimol/L: 11.1963

Surface and Volume Properties
Accessible surface: 452.602	Positive charged surface: 276.561	Negative charged surface: 176.04	Volume: 252.5
Hydrophobic surface: 318.012	Hydrophilic surface: 134.59

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