MMsINC Database Search


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MMsINC code: MMs01143215

Type: Neutral
Formula: C₂₀H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)c1onc(n1)-c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C20H21N3O3S/c1-15-7-9-18(10-8-15)27(24,25)23-13-11-17(12-14-23)20-21-19(22-26-20)16-5-3-2-4-6-16/h2-10,17H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2957 kcal/mol

Physical Properties
Molecular Weight: 383.472 g/mol	logS: -5.82752	SlogP: 3.61332	Reactive groups: 0

Topological Properties
Globularity: 0.0660925	Sterimol/B1: 1.969	Sterimol/B2: 3.62397	Sterimol/B3: 3.62534
Sterimol/B4: 8.67041	Sterimol/L: 17.8378

Surface and Volume Properties
Accessible surface: 639.725	Positive charged surface: 363.167	Negative charged surface: 276.558	Volume: 353.375
Hydrophobic surface: 536.646	Hydrophilic surface: 103.079

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.