MMsINC Database Search


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MMsINC code: MMs01581473

Type: Neutral
Formula: C₂₁H₂₈N₂O₃S

SMILES:

S(=O)(=O)(NC(CC(C)C)C(=O)NCc1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C21H28N2O3S/c1-15(2)13-20(21(24)22-14-18-9-5-16(3)6-10-18)23-27(25,26)19-11-7-17(4)8-12-19/h5-12,15,20,23H,13-14H2,1-4H3,(H,22,24)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1743 kcal/mol

Physical Properties
Molecular Weight: 388.532 g/mol	logS: -5.67059	SlogP: 3.57924	Reactive groups: 0

Topological Properties
Globularity: 0.154694	Sterimol/B1: 3.32775	Sterimol/B2: 3.76048	Sterimol/B3: 6.27841
Sterimol/B4: 6.7479	Sterimol/L: 17.5908

Surface and Volume Properties
Accessible surface: 673.461	Positive charged surface: 411.108	Negative charged surface: 262.353	Volume: 384.75
Hydrophobic surface: 530.313	Hydrophilic surface: 143.148

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.