MMsINC Database Search


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MMsINC code: MMs02783373

Type: Neutral
Formula: C₁₈H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccc(cc1)C(=O)N)c1cc(C)c(cc1)C)C

InChI:

InChI=1/C18H21N3O4S/c1-12-4-9-16(10-13(12)2)21(26(3,24)25)11-17(22)20-15-7-5-14(6-8-15)18(19)23/h4-10H,11H2,1-3H3,(H2,19,23)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.954 kcal/mol

Physical Properties
Molecular Weight: 375.449 g/mol	logS: -4.49483	SlogP: 1.80704	Reactive groups: 0

Topological Properties
Globularity: 0.0646754	Sterimol/B1: 2.06807	Sterimol/B2: 3.36026	Sterimol/B3: 4.02672
Sterimol/B4: 9.37581	Sterimol/L: 16.3154

Surface and Volume Properties
Accessible surface: 611.332	Positive charged surface: 341.822	Negative charged surface: 269.51	Volume: 341.25
Hydrophobic surface: 415.492	Hydrophilic surface: 195.84

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.