MMsINC Database Search


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MMsINC code: MMs02645940

Type: Neutral
Formula: C₁₈H₂₆N₂O₂S

SMILES:

S1CC(N(C(=O)c2ccccc2C)C1C(C)C)C(=O)NC(C)C

InChI:

InChI=1/C18H26N2O2S/c1-11(2)18-20(15(10-23-18)16(21)19-12(3)4)17(22)14-9-7-6-8-13(14)5/h6-9,11-12,15,18H,10H2,1-5H3,(H,19,21)/t15-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.985 kcal/mol

Physical Properties
Molecular Weight: 334.484 g/mol	logS: -4.47813	SlogP: 3.05932	Reactive groups: 0

Topological Properties
Globularity: 0.268919	Sterimol/B1: 2.509	Sterimol/B2: 2.54398	Sterimol/B3: 5.77629
Sterimol/B4: 7.71541	Sterimol/L: 13.4122

Surface and Volume Properties
Accessible surface: 541.3	Positive charged surface: 364.732	Negative charged surface: 176.568	Volume: 332.375
Hydrophobic surface: 415.407	Hydrophilic surface: 125.893

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.