MMsINC Database Search


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MMsINC code: MMs02876492

Type: Neutral
Formula: C₁₂H₁₇NO₂S

SMILES:

S(CC(=O)Nc1ccc(cc1)CC)CCO

InChI:

InChI=1/C12H17NO2S/c1-2-10-3-5-11(6-4-10)13-12(15)9-16-8-7-14/h3-6,14H,2,7-9H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4119 kcal/mol

Physical Properties
Molecular Weight: 239.339 g/mol	logS: -3.36545	SlogP: 1.91297	Reactive groups: 0

Topological Properties
Globularity: 0.0220107	Sterimol/B1: 2.20258	Sterimol/B2: 3.01025	Sterimol/B3: 3.53099
Sterimol/B4: 4.74444	Sterimol/L: 18.2489

Surface and Volume Properties
Accessible surface: 498.827	Positive charged surface: 340.639	Negative charged surface: 158.189	Volume: 237
Hydrophobic surface: 348.955	Hydrophilic surface: 149.872

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

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.