MMsINC Database Search


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MMsINC code: MMs00164460

Type: Neutral
Formula: C₂₀H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)Nc1ccc(NC(=O)C)cc1)c1ccccc1

InChI:

InChI=1/C20H23N3O4S/c1-15(24)21-17-7-9-18(10-8-17)22-20(25)16-11-13-23(14-12-16)28(26,27)19-5-3-2-4-6-19/h2-10,16H,11-14H2,1H3,(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8865 kcal/mol

Physical Properties
Molecular Weight: 401.487 g/mol	logS: -3.81318	SlogP: 2.6844	Reactive groups: 0

Topological Properties
Globularity: 0.0317136	Sterimol/B1: 2.88773	Sterimol/B2: 3.87237	Sterimol/B3: 4.14508
Sterimol/B4: 4.80134	Sterimol/L: 22.1321

Surface and Volume Properties
Accessible surface: 663.427	Positive charged surface: 396.665	Negative charged surface: 266.762	Volume: 365.75
Hydrophobic surface: 526.231	Hydrophilic surface: 137.196

Pharmacophoric Properties
Hydrogen bond donors: 2	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.