MMsINC Database Search


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MMsINC code: MMs02060418

Type: Neutral
Formula: C₁₉H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C)c1cc2CC(=O)N3CCCc(c1)c23

InChI:

InChI=1/C19H20N2O3S/c1-13-4-6-14(7-5-13)12-20-25(23,24)17-9-15-3-2-8-21-18(22)11-16(10-17)19(15)21/h4-7,9-10,20H,2-3,8,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5506 kcal/mol

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -4.13029	SlogP: 2.57516	Reactive groups: 0

Topological Properties
Globularity: 0.101652	Sterimol/B1: 3.22196	Sterimol/B2: 3.28791	Sterimol/B3: 5.65621
Sterimol/B4: 6.39807	Sterimol/L: 17.3278

Surface and Volume Properties
Accessible surface: 605.502	Positive charged surface: 373.206	Negative charged surface: 232.296	Volume: 325.75
Hydrophobic surface: 474.484	Hydrophilic surface: 131.018

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.