MMsINC Database Search


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MMsINC code: MMs00447799

Type: Neutral
Formula: C₁₈H₂₀N₂O₂S

SMILES:

s1cccc1C(=O)N1CCCC1C(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C18H20N2O2S/c1-12-7-8-14(11-13(12)2)19-17(21)15-5-3-9-20(15)18(22)16-6-4-10-23-16/h4,6-8,10-11,15H,3,5,9H2,1-2H3,(H,19,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.741 kcal/mol

Physical Properties
Molecular Weight: 328.436 g/mol	logS: -4.72834	SlogP: 3.60824	Reactive groups: 0

Topological Properties
Globularity: 0.0680041	Sterimol/B1: 2.9304	Sterimol/B2: 4.26822	Sterimol/B3: 4.64977
Sterimol/B4: 6.63991	Sterimol/L: 16.725

Surface and Volume Properties
Accessible surface: 585.462	Positive charged surface: 344.286	Negative charged surface: 241.176	Volume: 312.625
Hydrophobic surface: 534.95	Hydrophilic surface: 50.512

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

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.