MMsINC Database Search


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MMsINC code: MMs03134247

Type: Neutral
Formula: C₂₆H₂₇NOS

SMILES:

S1CCN(C(=O)c2ccc(cc2)-c2ccccc2)C1c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C26H27NOS/c1-26(2,3)23-15-13-22(14-16-23)25-27(17-18-29-25)24(28)21-11-9-20(10-12-21)19-7-5-4-6-8-19/h4-16,25H,17-18H2,1-3H3/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.758 kcal/mol

Physical Properties
Molecular Weight: 401.574 g/mol	logS: -8.66033	SlogP: 6.6344	Reactive groups: 0

Topological Properties
Globularity: 0.0769852	Sterimol/B1: 2.55724	Sterimol/B2: 3.23653	Sterimol/B3: 5.1318
Sterimol/B4: 8.3402	Sterimol/L: 19.8982

Surface and Volume Properties
Accessible surface: 688.369	Positive charged surface: 392.517	Negative charged surface: 285.688	Volume: 408.875
Hydrophobic surface: 574.4	Hydrophilic surface: 113.969

Pharmacophoric Properties
Hydrogen bond donors: 0	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.