MMsINC Database Search


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MMsINC code: MMs02665640

Type: Neutral
Formula: C₁₄H₁₅NOS

SMILES:

s1ccc(C)c1C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C14H15NOS/c1-10-3-5-12(6-4-10)9-15-14(16)13-11(2)7-8-17-13/h3-8H,9H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3805 kcal/mol

Physical Properties
Molecular Weight: 245.346 g/mol	logS: -3.73997	SlogP: 3.56134	Reactive groups: 0

Topological Properties
Globularity: 0.0584037	Sterimol/B1: 3.61751	Sterimol/B2: 3.61824	Sterimol/B3: 4.1193
Sterimol/B4: 4.45904	Sterimol/L: 15.4661

Surface and Volume Properties
Accessible surface: 491.299	Positive charged surface: 267.265	Negative charged surface: 224.034	Volume: 242.875
Hydrophobic surface: 449.403	Hydrophilic surface: 41.896

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.