MMsINC Database Search


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MMsINC code: MMs00906994

Type: Neutral
Formula: C₁₅H₂₀N₂O₂S

SMILES:

S1CC(=O)N(c2cc(ccc12)C(=O)NCCCC)CC

InChI:

InChI=1/C15H20N2O2S/c1-3-5-8-16-15(19)11-6-7-13-12(9-11)17(4-2)14(18)10-20-13/h6-7,9H,3-5,8,10H2,1-2H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1661 kcal/mol

Physical Properties
Molecular Weight: 292.403 g/mol	logS: -4.16876	SlogP: 2.6751	Reactive groups: 0

Topological Properties
Globularity: 0.0224778	Sterimol/B1: 2.97391	Sterimol/B2: 2.98367	Sterimol/B3: 4.76226
Sterimol/B4: 5.29493	Sterimol/L: 17.3129

Surface and Volume Properties
Accessible surface: 543.317	Positive charged surface: 358.795	Negative charged surface: 184.522	Volume: 283.625
Hydrophobic surface: 381.8	Hydrophilic surface: 161.517

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.