MMsINC Database Search


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MMsINC code: MMs02737861

Type: Neutral
Formula: C₁₄H₁₅NOS

SMILES:

s1cccc1CC(=O)NCCc1ccccc1

InChI:

InChI=1/C14H15NOS/c16-14(11-13-7-4-10-17-13)15-9-8-12-5-2-1-3-6-12/h1-7,10H,8-9,11H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5663 kcal/mol

Physical Properties
Molecular Weight: 245.346 g/mol	logS: -3.22852	SlogP: 2.64944	Reactive groups: 0

Topological Properties
Globularity: 0.0715081	Sterimol/B1: 2.7283	Sterimol/B2: 3.35756	Sterimol/B3: 4.07376
Sterimol/B4: 4.43844	Sterimol/L: 16.2868

Surface and Volume Properties
Accessible surface: 500.445	Positive charged surface: 281.393	Negative charged surface: 219.051	Volume: 244.125
Hydrophobic surface: 456.121	Hydrophilic surface: 44.324

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.