MMsINC Database Search


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MMsINC code: MMs01998330

Type: Neutral
Formula: C₁₈H₂₄N₂O₃S

SMILES:

S1C(C)C(=O)N(CC(=O)Nc2ccc(cc2)CCCC)C(=O)C1C

InChI:

InChI=1/C18H24N2O3S/c1-4-5-6-14-7-9-15(10-8-14)19-16(21)11-20-17(22)12(2)24-13(3)18(20)23/h7-10,12-13H,4-6,11H2,1-3H3,(H,19,21)/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1789 kcal/mol

Physical Properties
Molecular Weight: 348.467 g/mol	logS: -5.85558	SlogP: 2.84667	Reactive groups: 0

Topological Properties
Globularity: 0.0422618	Sterimol/B1: 3.19706	Sterimol/B2: 4.10026	Sterimol/B3: 4.38924
Sterimol/B4: 5.79107	Sterimol/L: 19.5409

Surface and Volume Properties
Accessible surface: 629.112	Positive charged surface: 404.71	Negative charged surface: 224.402	Volume: 335.5
Hydrophobic surface: 442.018	Hydrophilic surface: 187.094

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.