MMsINC Database Search


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MMsINC code: MMs00653335

Type: Neutral
Formula: C₁₆H₁₇NOS

SMILES:

s1cc(cc1C)C(=O)NC1CCCc2c1cccc2

InChI:

InChI=1/C16H17NOS/c1-11-9-13(10-19-11)16(18)17-15-8-4-6-12-5-2-3-7-14(12)15/h2-3,5,7,9-10,15H,4,6,8H2,1H3,(H,17,18)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8004 kcal/mol

Physical Properties
Molecular Weight: 271.384 g/mol	logS: -4.16691	SlogP: 3.95939	Reactive groups: 0

Topological Properties
Globularity: 0.0597326	Sterimol/B1: 3.24235	Sterimol/B2: 4.02908	Sterimol/B3: 4.868
Sterimol/B4: 4.98112	Sterimol/L: 14.9402

Surface and Volume Properties
Accessible surface: 498.577	Positive charged surface: 276.506	Negative charged surface: 222.071	Volume: 265
Hydrophobic surface: 468.257	Hydrophilic surface: 30.32

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