MMsINC Database Search


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MMsINC code: MMs03261503

Type: Neutral
Formula: C₁₁H₁₅NOS

SMILES:

S(Cc1ccc(cc1)C)CC(=O)NC

InChI:

InChI=1/C11H15NOS/c1-9-3-5-10(6-4-9)7-14-8-11(13)12-2/h3-6H,7-8H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8723 kcal/mol

Physical Properties
Molecular Weight: 209.313 g/mol	logS: -2.99681	SlogP: 2.24062	Reactive groups: 0

Topological Properties
Globularity: 0.0583898	Sterimol/B1: 2.41809	Sterimol/B2: 3.61228	Sterimol/B3: 3.62971
Sterimol/B4: 4.17713	Sterimol/L: 16.2885

Surface and Volume Properties
Accessible surface: 458.275	Positive charged surface: 312.661	Negative charged surface: 145.614	Volume: 213.625
Hydrophobic surface: 369.12	Hydrophilic surface: 89.155

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.