MMsINC Database Search


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MMsINC code: MMs02002062

Type: Neutral
Formula: C₂₀H₂₁N₃O₃S

SMILES:

S(=O)(=O)(CC(=O)N1CCN(CC1)c1ccccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H21N3O3S/c24-20(23-12-10-22(11-13-23)16-6-2-1-3-7-16)15-27(25,26)19-14-21-18-9-5-4-8-17(18)19/h1-9,14,21H,10-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.163 kcal/mol

Physical Properties
Molecular Weight: 383.472 g/mol	logS: -3.75264	SlogP: 2.2904	Reactive groups: 0

Topological Properties
Globularity: 0.059757	Sterimol/B1: 3.5799	Sterimol/B2: 3.66845	Sterimol/B3: 3.96729
Sterimol/B4: 7.07292	Sterimol/L: 17.5001

Surface and Volume Properties
Accessible surface: 627.789	Positive charged surface: 362.205	Negative charged surface: 261.524	Volume: 349.875
Hydrophobic surface: 485.711	Hydrophilic surface: 142.078

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.