MMsINC Database Search


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MMsINC code: MMs00060252

Type: Neutral
Formula: C₁₁H₁₅NOS

SMILES:

s1cccc1CC(=O)NC1CCCC1

InChI:

InChI=1/C11H15NOS/c13-11(8-10-6-3-7-14-10)12-9-4-1-2-5-9/h3,6-7,9H,1-2,4-5,8H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.827 kcal/mol

Physical Properties
Molecular Weight: 209.313 g/mol	logS: -2.35507	SlogP: 2.34937	Reactive groups: 0

Topological Properties
Globularity: 0.0721377	Sterimol/B1: 2.54528	Sterimol/B2: 3.12609	Sterimol/B3: 3.94166
Sterimol/B4: 4.06729	Sterimol/L: 13.725

Surface and Volume Properties
Accessible surface: 436.443	Positive charged surface: 274.151	Negative charged surface: 162.292	Volume: 207.5
Hydrophobic surface: 401.158	Hydrophilic surface: 35.285

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.