MMsINC Database Search


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MMsINC code: MMs02171335

Type: Neutral
Formula: C₁₄H₁₅NO₂S

SMILES:

S(Cc1occc1)CCNC(=O)c1ccccc1

InChI:

InChI=1/C14H15NO2S/c16-14(12-5-2-1-3-6-12)15-8-10-18-11-13-7-4-9-17-13/h1-7,9H,8,10-11H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9857 kcal/mol

Physical Properties
Molecular Weight: 261.345 g/mol	logS: -4.04236	SlogP: 3.2092	Reactive groups: 0

Topological Properties
Globularity: 0.0208397	Sterimol/B1: 3.0336	Sterimol/B2: 3.35594	Sterimol/B3: 3.44964
Sterimol/B4: 4.7546	Sterimol/L: 18.3653

Surface and Volume Properties
Accessible surface: 525.727	Positive charged surface: 284.206	Negative charged surface: 241.521	Volume: 252.75
Hydrophobic surface: 433.628	Hydrophilic surface: 92.099

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.