MMsINC Database Search


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MMsINC code: MMs01613291

Type: Neutral
Formula: C₂₁H₂₃NO₄S

SMILES:

S1(=O)(=O)c2c(ccc(c2)C(=O)NC(CCC(C)C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C21H23NO4S/c1-13(2)8-9-14(3)22-21(24)15-10-11-17-19(12-15)27(25,26)18-7-5-4-6-16(18)20(17)23/h4-7,10-14H,8-9H2,1-3H3,(H,22,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6546 kcal/mol

Physical Properties
Molecular Weight: 385.484 g/mol	logS: -6.32472	SlogP: 3.6183	Reactive groups: 0

Topological Properties
Globularity: 0.0635271	Sterimol/B1: 2.67227	Sterimol/B2: 3.27813	Sterimol/B3: 4.93143
Sterimol/B4: 7.2262	Sterimol/L: 17.9282

Surface and Volume Properties
Accessible surface: 643.337	Positive charged surface: 353.512	Negative charged surface: 289.825	Volume: 362.125
Hydrophobic surface: 454.276	Hydrophilic surface: 189.061

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.