MMsINC Database Search


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MMsINC code: MMs02707878

Type: Neutral
Formula: C₁₈H₂₀N₂O₂S

SMILES:

S=C(N1CCC(CC1)C(=O)N)c1c2c(cccc2)c(OC)cc1

InChI:

InChI=1/C18H20N2O2S/c1-22-16-7-6-15(13-4-2-3-5-14(13)16)18(23)20-10-8-12(9-11-20)17(19)21/h2-7,12H,8-11H2,1H3,(H2,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6677 kcal/mol

Physical Properties
Molecular Weight: 328.436 g/mol	logS: -5.4126	SlogP: 2.7212	Reactive groups: 0

Topological Properties
Globularity: 0.123871	Sterimol/B1: 2.09673	Sterimol/B2: 3.78755	Sterimol/B3: 5.42364
Sterimol/B4: 8.45681	Sterimol/L: 14.651

Surface and Volume Properties
Accessible surface: 554.383	Positive charged surface: 358.932	Negative charged surface: 187.643	Volume: 312.25
Hydrophobic surface: 397.707	Hydrophilic surface: 156.676

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.