MMsINC Database Search


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MMsINC code: MMs02882808

Type: Neutral
Formula: C₁₀H₁₅NOS

SMILES:

s1cccc1CC(=O)NCCCC

InChI:

InChI=1/C10H15NOS/c1-2-3-6-11-10(12)8-9-5-4-7-13-9/h4-5,7H,2-3,6,8H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2802 kcal/mol

Physical Properties
Molecular Weight: 197.302 g/mol	logS: -2.44335	SlogP: 2.20687	Reactive groups: 0

Topological Properties
Globularity: 0.0471019	Sterimol/B1: 2.84844	Sterimol/B2: 3.28183	Sterimol/B3: 3.31747
Sterimol/B4: 3.92454	Sterimol/L: 15.4484

Surface and Volume Properties
Accessible surface: 438.584	Positive charged surface: 280.845	Negative charged surface: 157.739	Volume: 201.625
Hydrophobic surface: 370.813	Hydrophilic surface: 67.771

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.