MMsINC Database Search


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MMsINC code: MMs00060222

Type: Neutral
Formula: C₁₂H₁₇NOS

SMILES:

s1cccc1CC(=O)NC1CCCCC1

InChI:

InChI=1/C12H17NOS/c14-12(9-11-7-4-8-15-11)13-10-5-2-1-3-6-10/h4,7-8,10H,1-3,5-6,9H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3901 kcal/mol

Physical Properties
Molecular Weight: 223.34 g/mol	logS: -2.87029	SlogP: 2.73947	Reactive groups: 0

Topological Properties
Globularity: 0.0734423	Sterimol/B1: 2.42665	Sterimol/B2: 3.82162	Sterimol/B3: 3.85142
Sterimol/B4: 4.42263	Sterimol/L: 14.3089

Surface and Volume Properties
Accessible surface: 457.468	Positive charged surface: 300.322	Negative charged surface: 157.146	Volume: 223.25
Hydrophobic surface: 421.454	Hydrophilic surface: 36.014

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.