MMsINC Database Search


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MMsINC code: MMs01695692

Type: Neutral
Formula: C₁₄H₁₃NOS

SMILES:

s1ccc(-c2ccccc2)c1C(=O)NC1CC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5969 kcal/mol

Physical Properties
Molecular Weight: 243.33 g/mol	logS: -4.31644	SlogP: 3.3073	Reactive groups: 0

Topological Properties
Globularity: 0.0713815	Sterimol/B1: 2.40205	Sterimol/B2: 2.98852	Sterimol/B3: 3.11128
Sterimol/B4: 8.39713	Sterimol/L: 12.7403

Surface and Volume Properties
Accessible surface: 472.727	Positive charged surface: 251.947	Negative charged surface: 220.78	Volume: 238.5
Hydrophobic surface: 402.029	Hydrophilic surface: 70.698

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.