MMsINC Database Search


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MMsINC code: MMs00852888

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(C)c1cc(ccc1)C)c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C18H20N2O3S/c1-13-5-4-6-16(11-13)19(3)24(22,23)17-7-8-18-15(12-17)9-10-20(18)14(2)21/h4-8,11-12H,9-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4408 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -3.88355	SlogP: 2.72909	Reactive groups: 0

Topological Properties
Globularity: 0.078926	Sterimol/B1: 2.16972	Sterimol/B2: 3.68624	Sterimol/B3: 5.60657
Sterimol/B4: 5.79508	Sterimol/L: 16.9678

Surface and Volume Properties
Accessible surface: 571.203	Positive charged surface: 346.761	Negative charged surface: 224.441	Volume: 321.125
Hydrophobic surface: 479.854	Hydrophilic surface: 91.349

Pharmacophoric Properties
Hydrogen bond donors: 0	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.