MMsINC Database Search


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MMsINC code: MMs00500672

Type: Neutral
Formula: C₁₄H₁₃NOS

SMILES:

s1cccc1C(=O)NC1CC1c1ccccc1

InChI:

InChI=1/C14H13NOS/c16-14(13-7-4-8-17-13)15-12-9-11(12)10-5-2-1-3-6-10/h1-8,11-12H,9H2,(H,15,16)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4235 kcal/mol

Physical Properties
Molecular Weight: 243.33 g/mol	logS: -3.39222	SlogP: 3.034	Reactive groups: 0

Topological Properties
Globularity: 0.123683	Sterimol/B1: 2.54112	Sterimol/B2: 3.50554	Sterimol/B3: 3.52258
Sterimol/B4: 7.34988	Sterimol/L: 12.6212

Surface and Volume Properties
Accessible surface: 462.081	Positive charged surface: 236.643	Negative charged surface: 225.437	Volume: 234.5
Hydrophobic surface: 402.973	Hydrophilic surface: 59.108

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.