MMsINC Database Search


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MMsINC code: MMs00282038

Type: Neutral
Formula: C₂₁H₂₈N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCC(C)C)c1ccccc1CC)c1ccc(cc1)C

InChI:

InChI=1/C21H28N2O3S/c1-5-18-8-6-7-9-20(18)23(15-21(24)22-14-16(2)3)27(25,26)19-12-10-17(4)11-13-19/h6-13,16H,5,14-15H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0244 kcal/mol

Physical Properties
Molecular Weight: 388.532 g/mol	logS: -5.17523	SlogP: 3.52489	Reactive groups: 0

Topological Properties
Globularity: 0.185286	Sterimol/B1: 2.49739	Sterimol/B2: 6.17379	Sterimol/B3: 6.30491
Sterimol/B4: 6.94151	Sterimol/L: 14.0171

Surface and Volume Properties
Accessible surface: 655.903	Positive charged surface: 410.591	Negative charged surface: 245.313	Volume: 383
Hydrophobic surface: 527.782	Hydrophilic surface: 128.121

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.