MMsINC Database Search


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MMsINC code: MMs00852994

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1cc2CC(N(c2cc1)C(=O)C)C

InChI:

InChI=1/C18H20N2O3S/c1-13-10-16-11-17(8-9-18(16)20(13)14(2)21)24(22,23)19-12-15-6-4-3-5-7-15/h3-9,11,13,19H,10,12H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3495 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -3.6053	SlogP: 2.72897	Reactive groups: 0

Topological Properties
Globularity: 0.128607	Sterimol/B1: 2.39803	Sterimol/B2: 3.42787	Sterimol/B3: 6.01587
Sterimol/B4: 6.49134	Sterimol/L: 16.2935

Surface and Volume Properties
Accessible surface: 587.493	Positive charged surface: 331.09	Negative charged surface: 256.403	Volume: 319.875
Hydrophobic surface: 446.153	Hydrophilic surface: 141.34

Pharmacophoric Properties
Hydrogen bond donors: 1	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.