MMsINC Database Search


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MMsINC code: MMs01055312

Type: Neutral
Formula: C₁₈H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc([nH]c1)C(=O)N(C)c1ccc(cc1)C

InChI:

InChI=1/C18H23N3O3S/c1-14-6-8-15(9-7-14)20(2)18(22)17-12-16(13-19-17)25(23,24)21-10-4-3-5-11-21/h6-9,12-13,19H,3-5,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.147 kcal/mol

Physical Properties
Molecular Weight: 361.466 g/mol	logS: -2.98665	SlogP: 2.77432	Reactive groups: 0

Topological Properties
Globularity: 0.0439414	Sterimol/B1: 3.08817	Sterimol/B2: 3.3899	Sterimol/B3: 4.60868
Sterimol/B4: 5.37973	Sterimol/L: 19.1722

Surface and Volume Properties
Accessible surface: 612.059	Positive charged surface: 387.322	Negative charged surface: 224.737	Volume: 336
Hydrophobic surface: 495.972	Hydrophilic surface: 116.087

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.