MMsINC Database Search


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MMsINC code: MMs01233643

Type: Neutral
Formula: C₁₄H₁₃NOS

SMILES:

S(CC(=O)Nc1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9267 kcal/mol

Physical Properties
Molecular Weight: 243.33 g/mol	logS: -4.40271	SlogP: 3.4174	Reactive groups: 0

Topological Properties
Globularity: 0.012541	Sterimol/B1: 2.55424	Sterimol/B2: 2.61284	Sterimol/B3: 3.4726
Sterimol/B4: 4.18843	Sterimol/L: 16.6601

Surface and Volume Properties
Accessible surface: 475.032	Positive charged surface: 259.584	Negative charged surface: 215.448	Volume: 237
Hydrophobic surface: 397.688	Hydrophilic surface: 77.344

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.