MMsINC Database Search


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MMsINC code: MMs02136866

Type: Neutral
Formula: C₂₀H₂₅NOS

SMILES:

S(C(C(=O)Nc1ccc(cc1)C(C)(C)C)C)c1ccc(cc1)C

InChI:

InChI=1/C20H25NOS/c1-14-6-12-18(13-7-14)23-15(2)19(22)21-17-10-8-16(9-11-17)20(3,4)5/h6-13,15H,1-5H3,(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4036 kcal/mol

Physical Properties
Molecular Weight: 327.492 g/mol	logS: -7.22342	SlogP: 5.41182	Reactive groups: 0

Topological Properties
Globularity: 0.0394956	Sterimol/B1: 2.56228	Sterimol/B2: 3.68	Sterimol/B3: 3.97698
Sterimol/B4: 4.24559	Sterimol/L: 19.9774

Surface and Volume Properties
Accessible surface: 625.235	Positive charged surface: 376.624	Negative charged surface: 248.611	Volume: 340.75
Hydrophobic surface: 489.142	Hydrophilic surface: 136.093

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.