MMsINC Database Search


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MMsINC code: MMs01375466

Type: Neutral
Formula: C₁₁H₁₇NOS

SMILES:

s1cccc1CC(=O)NCCCCC

InChI:

InChI=1/C11H17NOS/c1-2-3-4-7-12-11(13)9-10-6-5-8-14-10/h5-6,8H,2-4,7,9H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.295 kcal/mol

Physical Properties
Molecular Weight: 211.329 g/mol	logS: -2.95857	SlogP: 2.59697	Reactive groups: 0

Topological Properties
Globularity: 0.0390345	Sterimol/B1: 2.30635	Sterimol/B2: 3.30957	Sterimol/B3: 3.90812
Sterimol/B4: 3.94822	Sterimol/L: 16.6909

Surface and Volume Properties
Accessible surface: 468.887	Positive charged surface: 308.044	Negative charged surface: 160.843	Volume: 218.625
Hydrophobic surface: 400.152	Hydrophilic surface: 68.735

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.