MMsINC Database Search


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MMsINC code: MMs02375981

Type: Neutral
Formula: C₁₂H₁₇NOS

SMILES:

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

InChI:

InChI=1/C12H17NOS/c1-4-11(15-3)12(14)13(2)10-8-6-5-7-9-10/h5-9,11H,4H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8063 kcal/mol

Physical Properties
Molecular Weight: 223.34 g/mol	logS: -3.00184	SlogP: 2.791	Reactive groups: 0

Topological Properties
Globularity: 0.150974	Sterimol/B1: 2.48696	Sterimol/B2: 3.46588	Sterimol/B3: 3.91723
Sterimol/B4: 6.57841	Sterimol/L: 13.115

Surface and Volume Properties
Accessible surface: 452.009	Positive charged surface: 279.526	Negative charged surface: 172.483	Volume: 229.625
Hydrophobic surface: 386.467	Hydrophilic surface: 65.542

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.