MMsINC Database Search


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MMsINC code: MMs03450830

Type: Neutral
Formula: C₁₃H₁₉NOS

SMILES:

S(CC)C(=O)N(C(CC)c1ccccc1)C

InChI:

InChI=1/C13H19NOS/c1-4-12(11-9-7-6-8-10-11)14(3)13(15)16-5-2/h6-10,12H,4-5H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8564 kcal/mol

Physical Properties
Molecular Weight: 237.367 g/mol	logS: -3.32905	SlogP: 4.0381	Reactive groups: 0

Topological Properties
Globularity: 0.172395	Sterimol/B1: 2.48075	Sterimol/B2: 3.39943	Sterimol/B3: 4.2272
Sterimol/B4: 7.46753	Sterimol/L: 13.8416

Surface and Volume Properties
Accessible surface: 484.215	Positive charged surface: 313.729	Negative charged surface: 170.486	Volume: 247
Hydrophobic surface: 393.03	Hydrophilic surface: 91.185

Pharmacophoric Properties
Hydrogen bond donors: 0	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.