MMsINC Database Search


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MMsINC code: MMs00536355

Type: Neutral
Formula: C₂₄H₃₁NO₂S

SMILES:

S1CC(=O)N(Cc2ccccc2)C1c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C

InChI:

InChI=1/C24H31NO2S/c1-23(2,3)18-12-17(13-19(21(18)27)24(4,5)6)22-25(20(26)15-28-22)14-16-10-8-7-9-11-16/h7-13,22,27H,14-15H2,1-6H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.133 kcal/mol

Physical Properties
Molecular Weight: 397.583 g/mol	logS: -7.26468	SlogP: 6.1233	Reactive groups: 0

Topological Properties
Globularity: 0.369144	Sterimol/B1: 1.969	Sterimol/B2: 4.63761	Sterimol/B3: 5.31933
Sterimol/B4: 8.80649	Sterimol/L: 13.2011

Surface and Volume Properties
Accessible surface: 586.436	Positive charged surface: 370.932	Negative charged surface: 215.504	Volume: 400.5
Hydrophobic surface: 405.303	Hydrophilic surface: 181.133

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