MMsINC Database Search


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MMsINC code: MMs02682563

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NC(C)c1ccccc1)c1cc2CCN(c2cc1)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7275 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -3.6053	SlogP: 2.73057	Reactive groups: 0

Topological Properties
Globularity: 0.158067	Sterimol/B1: 2.75865	Sterimol/B2: 3.74397	Sterimol/B3: 5.63841
Sterimol/B4: 7.26483	Sterimol/L: 14.9403

Surface and Volume Properties
Accessible surface: 578.94	Positive charged surface: 331.238	Negative charged surface: 247.702	Volume: 319.75
Hydrophobic surface: 454.836	Hydrophilic surface: 124.104

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.