MMsINC Database Search


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MMsINC code: MMs03636657

Type: Neutral
Formula: C₁₈H₂₀N₂O₂S

SMILES:

S1CCC(=O)N(Cc2cccnc2)C1c1cc(OCC)ccc1

InChI:

InChI=1/C18H20N2O2S/c1-2-22-16-7-3-6-15(11-16)18-20(17(21)8-10-23-18)13-14-5-4-9-19-12-14/h3-7,9,11-12,18H,2,8,10,13H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3035 kcal/mol

Physical Properties
Molecular Weight: 328.436 g/mol	logS: -3.21574	SlogP: 4.0065	Reactive groups: 0

Topological Properties
Globularity: 0.11579	Sterimol/B1: 3.09038	Sterimol/B2: 4.65418	Sterimol/B3: 5.67512
Sterimol/B4: 5.90566	Sterimol/L: 14.8701

Surface and Volume Properties
Accessible surface: 561.944	Positive charged surface: 379.019	Negative charged surface: 182.925	Volume: 315.875
Hydrophobic surface: 454.165	Hydrophilic surface: 107.779

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.