MMsINC Database Search


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MMsINC code: MMs02949004

Type: Neutral
Formula: C₂₁H₂₈N₂O₃S₂

SMILES:

S(Cc1ccc(cc1)C)CCNC(=O)C(N(S(=O)(=O)C)c1ccc(cc1)C)C

InChI:

InChI=1/C21H28N2O3S2/c1-16-5-9-19(10-6-16)15-27-14-13-22-21(24)18(3)23(28(4,25)26)20-11-7-17(2)8-12-20/h5-12,18H,13-15H2,1-4H3,(H,22,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1048 kcal/mol

Physical Properties
Molecular Weight: 420.598 g/mol	logS: -5.50584	SlogP: 3.77394	Reactive groups: 0

Topological Properties
Globularity: 0.0692657	Sterimol/B1: 3.68492	Sterimol/B2: 4.38565	Sterimol/B3: 5.25795
Sterimol/B4: 7.10203	Sterimol/L: 20.8487

Surface and Volume Properties
Accessible surface: 733.186	Positive charged surface: 437.829	Negative charged surface: 295.357	Volume: 404.25
Hydrophobic surface: 598.708	Hydrophilic surface: 134.478

Pharmacophoric Properties
Hydrogen bond donors: 1	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.