MMsINC Database Search


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MMsINC code: MMs01624994

Type: Neutral
Formula: C₂₀H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)Nc1cc(NC(=O)C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5985 kcal/mol

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

Topological Properties
Globularity: 0.037248	Sterimol/B1: 2.39565	Sterimol/B2: 3.3718	Sterimol/B3: 4.84241
Sterimol/B4: 7.12089	Sterimol/L: 20.6335

Surface and Volume Properties
Accessible surface: 670.196	Positive charged surface: 411.614	Negative charged surface: 258.582	Volume: 364
Hydrophobic surface: 526.414	Hydrophilic surface: 143.782

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.