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MMsINC code: MMs03411738

Type: Neutral
Formula: C₁₄H₂₁NOS

SMILES:

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

InChI:

InChI=1/C14H21NOS/c1-4-9-13(12-10-7-6-8-11-12)15(3)14(16)17-5-2/h6-8,10-11,13H,4-5,9H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6514 kcal/mol

Physical Properties
Molecular Weight: 251.394 g/mol	logS: -3.84427	SlogP: 4.4282	Reactive groups: 0

Topological Properties
Globularity: 0.174423	Sterimol/B1: 2.28097	Sterimol/B2: 3.79484	Sterimol/B3: 3.83504
Sterimol/B4: 9.16942	Sterimol/L: 13.6985

Surface and Volume Properties
Accessible surface: 508.655	Positive charged surface: 337.1	Negative charged surface: 171.555	Volume: 263.75
Hydrophobic surface: 415.831	Hydrophilic surface: 92.824

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.