MMsINC Database Search


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MMsINC code: MMs01356367

Type: Neutral
Formula: C₁₈H₂₀N₂O₂S

SMILES:

S=C(Nc1ccc(cc1)C(C)C)Nc1ccc(cc1)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.59 kcal/mol

Physical Properties
Molecular Weight: 328.436 g/mol	logS: -6.35478	SlogP: 4.4055	Reactive groups: 0

Topological Properties
Globularity: 0.0300212	Sterimol/B1: 2.53714	Sterimol/B2: 4.12625	Sterimol/B3: 4.19691
Sterimol/B4: 5.05799	Sterimol/L: 19.4666

Surface and Volume Properties
Accessible surface: 600.766	Positive charged surface: 390.483	Negative charged surface: 210.284	Volume: 320.375
Hydrophobic surface: 435.36	Hydrophilic surface: 165.406

Pharmacophoric Properties
Hydrogen bond donors: 2	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.