MMsINC Database Search


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MMsINC code: MMs00852861

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C)c1cc2CCN(c2cc1)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.389 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -3.75201	SlogP: 2.64889	Reactive groups: 0

Topological Properties
Globularity: 0.0818804	Sterimol/B1: 2.63522	Sterimol/B2: 4.1142	Sterimol/B3: 4.16317
Sterimol/B4: 6.82401	Sterimol/L: 18.4647

Surface and Volume Properties
Accessible surface: 602.817	Positive charged surface: 349.324	Negative charged surface: 253.493	Volume: 321.75
Hydrophobic surface: 483.787	Hydrophilic surface: 119.03

Pharmacophoric Properties
Hydrogen bond donors: 1	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.