MMsINC Database Search


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MMsINC code: MMs00212359

Type: Neutral
Formula: C₂₀H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)Cc1ccccc1)c1ccc(NC(=O)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3087 kcal/mol

Physical Properties
Molecular Weight: 401.487 g/mol	logS: -3.55268	SlogP: 1.72057	Reactive groups: 0

Topological Properties
Globularity: 0.0563123	Sterimol/B1: 3.02393	Sterimol/B2: 3.47335	Sterimol/B3: 4.01365
Sterimol/B4: 7.5028	Sterimol/L: 20.7296

Surface and Volume Properties
Accessible surface: 664.731	Positive charged surface: 411.129	Negative charged surface: 253.602	Volume: 368.75
Hydrophobic surface: 535.072	Hydrophilic surface: 129.659

Pharmacophoric Properties
Hydrogen bond donors: 1	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.