MMsINC Database Search


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MMsINC code: MMs01621225

Type: Neutral
Formula: C₁₈H₂₁N₃O₄S₂

SMILES:

s1cccc1S(=O)(=O)N1CCC(CC1)C(=O)Nc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H21N3O4S2/c1-13(22)19-15-4-6-16(7-5-15)20-18(23)14-8-10-21(11-9-14)27(24,25)17-3-2-12-26-17/h2-7,12,14H,8-11H2,1H3,(H,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4449 kcal/mol

Physical Properties
Molecular Weight: 407.515 g/mol	logS: -3.77819	SlogP: 2.7459	Reactive groups: 0

Topological Properties
Globularity: 0.0313847	Sterimol/B1: 2.91268	Sterimol/B2: 3.87084	Sterimol/B3: 4.19484
Sterimol/B4: 4.54592	Sterimol/L: 21.9411

Surface and Volume Properties
Accessible surface: 655.146	Positive charged surface: 371.688	Negative charged surface: 283.458	Volume: 360.125
Hydrophobic surface: 514.45	Hydrophilic surface: 140.696

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.