MMsINC Database Search


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MMsINC code: MMs00783784

Type: Neutral
Formula: C₁₃H₁₈N₂O₂S

SMILES:

s1cccc1CC(=O)NCCCN1CCCC1=O

InChI:

InChI=1/C13H18N2O2S/c16-12(10-11-4-2-9-18-11)14-6-3-8-15-7-1-5-13(15)17/h2,4,9H,1,3,5-8,10H2,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9954 kcal/mol

Physical Properties
Molecular Weight: 266.365 g/mol	logS: -1.90003	SlogP: 1.41927	Reactive groups: 0

Topological Properties
Globularity: 0.0450006	Sterimol/B1: 2.90114	Sterimol/B2: 2.95045	Sterimol/B3: 3.94934
Sterimol/B4: 4.59463	Sterimol/L: 17.4939

Surface and Volume Properties
Accessible surface: 531.262	Positive charged surface: 349.955	Negative charged surface: 181.307	Volume: 259.125
Hydrophobic surface: 447.244	Hydrophilic surface: 84.018

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.