MMsINC Database Search


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MMsINC code: MMs00172009

Type: Neutral
Formula: C₂₀H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)c2ccc(NC(=O)C)cc2)cc1

InChI:

InChI=1/C20H23N3O4S/c1-15(24)21-17-7-5-16(6-8-17)20(25)22-18-9-11-19(12-10-18)28(26,27)23-13-3-2-4-14-23/h5-12H,2-4,13-14H2,1H3,(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0289 kcal/mol

Physical Properties
Molecular Weight: 401.487 g/mol	logS: -4.23203	SlogP: 3.0719	Reactive groups: 0

Topological Properties
Globularity: 0.0350903	Sterimol/B1: 2.79914	Sterimol/B2: 3.05977	Sterimol/B3: 5.10065
Sterimol/B4: 5.47393	Sterimol/L: 21.7841

Surface and Volume Properties
Accessible surface: 659.938	Positive charged surface: 404.974	Negative charged surface: 254.964	Volume: 365.875
Hydrophobic surface: 518.516	Hydrophilic surface: 141.422

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.