MMsINC Database Search


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MMsINC code: MMs02562381

Type: Neutral
Formula: C₂₃H₂₇NO₃S

SMILES:

S(=O)(=O)(\C(=C/c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C)\C#N)c1ccccc
1

InChI:

InChI=1/C23H27NO3S/c1-22(2,3)19-13-16(14-20(21(19)25)23(4,5)6)12-18(15-24)28(26,27)17-10-8-7-9-11-17/h7-14,25H,1-6H3/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.085 kcal/mol

Physical Properties
Molecular Weight: 397.539 g/mol	logS: -7.29252	SlogP: 5.32558	Reactive groups: 0

Topological Properties
Globularity: 0.179248	Sterimol/B1: 2.47185	Sterimol/B2: 3.98224	Sterimol/B3: 5.56806
Sterimol/B4: 9.52038	Sterimol/L: 15.0853

Surface and Volume Properties
Accessible surface: 631.121	Positive charged surface: 366.02	Negative charged surface: 265.101	Volume: 390.75
Hydrophobic surface: 435.332	Hydrophilic surface: 195.789

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.