MMsINC Database Search


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MMsINC code: MMs03664967

Type: Neutral
Formula: C₂₁H₂₈N₂O₃S

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(=O)NCCC(C)C)c1ccc(cc1)C

InChI:

InChI=1/C21H28N2O3S/c1-16(2)13-14-22-21(24)20(15-18-7-5-4-6-8-18)23-27(25,26)19-11-9-17(3)10-12-19/h4-12,16,20,23H,13-15H2,1-3H3,(H,22,24)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4847 kcal/mol

Physical Properties
Molecular Weight: 388.532 g/mol	logS: -5.25814	SlogP: 3.04689	Reactive groups: 0

Topological Properties
Globularity: 0.139878	Sterimol/B1: 2.21396	Sterimol/B2: 3.6351	Sterimol/B3: 5.53821
Sterimol/B4: 11.0721	Sterimol/L: 15.4317

Surface and Volume Properties
Accessible surface: 678.276	Positive charged surface: 421.284	Negative charged surface: 256.992	Volume: 381.625
Hydrophobic surface: 554.688	Hydrophilic surface: 123.588

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.