MMsINC Database Search


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MMsINC code: MMs02747108

Type: Neutral
Formula: C₁₄H₁₉NO₂S

SMILES:

S1CC(=O)N(C(CC)CO)C1c1ccc(cc1)C

InChI:

InChI=1/C14H19NO2S/c1-3-12(8-16)15-13(17)9-18-14(15)11-6-4-10(2)5-7-11/h4-7,12,14,16H,3,8-9H2,1-2H3/t12-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.44 kcal/mol

Physical Properties
Molecular Weight: 265.377 g/mol	logS: -3.24683	SlogP: 2.43542	Reactive groups: 0

Topological Properties
Globularity: 0.26419	Sterimol/B1: 2.3434	Sterimol/B2: 3.04465	Sterimol/B3: 5.86164
Sterimol/B4: 6.34647	Sterimol/L: 12.6944

Surface and Volume Properties
Accessible surface: 469.505	Positive charged surface: 312.673	Negative charged surface: 156.832	Volume: 260.75
Hydrophobic surface: 358.025	Hydrophilic surface: 111.48

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.