MMsINC Database Search


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MMsINC code: MMs03369643

Type: Neutral
Formula: C₁₃H₁₉NOS

SMILES:

s1cccc1CC(=O)NC1CC(CCC1)C

InChI:

InChI=1/C13H19NOS/c1-10-4-2-5-11(8-10)14-13(15)9-12-6-3-7-16-12/h3,6-7,10-11H,2,4-5,8-9H2,1H3,(H,14,15)/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3535 kcal/mol

Physical Properties
Molecular Weight: 237.367 g/mol	logS: -3.38551	SlogP: 2.98547	Reactive groups: 0

Topological Properties
Globularity: 0.0819566	Sterimol/B1: 2.53064	Sterimol/B2: 3.03005	Sterimol/B3: 3.8707
Sterimol/B4: 5.70199	Sterimol/L: 14.6483

Surface and Volume Properties
Accessible surface: 473.889	Positive charged surface: 301.98	Negative charged surface: 171.91	Volume: 242.5
Hydrophobic surface: 425.163	Hydrophilic surface: 48.726

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.