MMsINC Database Search


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MMsINC code: MMs01580990

Type: Neutral
Formula: C₁₉H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)Nc1ccc(OC)nc1)c1ccc(cc1)C

InChI:

InChI=1/C19H23N3O4S/c1-14-3-6-17(7-4-14)27(24,25)22-11-9-15(10-12-22)19(23)21-16-5-8-18(26-2)20-13-16/h3-8,13,15H,9-12H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9083 kcal/mol

Physical Properties
Molecular Weight: 389.476 g/mol	logS: -3.18115	SlogP: 2.43802	Reactive groups: 0

Topological Properties
Globularity: 0.0356795	Sterimol/B1: 2.53002	Sterimol/B2: 2.57229	Sterimol/B3: 5.44905
Sterimol/B4: 5.61535	Sterimol/L: 22.4137

Surface and Volume Properties
Accessible surface: 657.21	Positive charged surface: 445.355	Negative charged surface: 211.855	Volume: 356.5
Hydrophobic surface: 545.212	Hydrophilic surface: 111.998

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.