MMsINC Database Search


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MMsINC code: MMs01998402

Type: Neutral
Formula: C₁₈H₂₄N₂O₃S

SMILES:

S1C(CC)C(=O)N(CC(=O)Nc2cc(cc(c2)C)C)C(=O)C1CC

InChI:

InChI=1/C18H24N2O3S/c1-5-14-17(22)20(18(23)15(6-2)24-14)10-16(21)19-13-8-11(3)7-12(4)9-13/h7-9,14-15H,5-6,10H2,1-4H3,(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)=86.2272 kcal/mol

Physical Properties
Molecular Weight: 348.467 g/mol	logS: -5.18738	SlogP: 2.90114	Reactive groups: 0

Topological Properties
Globularity: 0.14319	Sterimol/B1: 2.29717	Sterimol/B2: 3.89325	Sterimol/B3: 5.46499
Sterimol/B4: 6.84444	Sterimol/L: 16.6405

Surface and Volume Properties
Accessible surface: 615.542	Positive charged surface: 393.036	Negative charged surface: 222.506	Volume: 336.875
Hydrophobic surface: 459.948	Hydrophilic surface: 155.594

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.