MMsINC Database Search


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MMsINC code: MMs01998420

Type: Neutral
Formula: C₁₈H₂₄N₂O₃S

SMILES:

S1C(CC)C(=O)N(CC(=O)Nc2ccc(cc2)CC)C(=O)C1CC

InChI:

InChI=1/C18H24N2O3S/c1-4-12-7-9-13(10-8-12)19-16(21)11-20-17(22)14(5-2)24-15(6-3)18(20)23/h7-10,14-15H,4-6,11H2,1-3H3,(H,19,21)/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8801 kcal/mol

Physical Properties
Molecular Weight: 348.467 g/mol	logS: -5.22868	SlogP: 2.84667	Reactive groups: 0

Topological Properties
Globularity: 0.0572778	Sterimol/B1: 3.5241	Sterimol/B2: 4.09574	Sterimol/B3: 4.75966
Sterimol/B4: 5.5789	Sterimol/L: 18.273

Surface and Volume Properties
Accessible surface: 614.976	Positive charged surface: 396.36	Negative charged surface: 218.616	Volume: 338.5
Hydrophobic surface: 437.894	Hydrophilic surface: 177.082

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.