MMsINC Database Search


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MMsINC code: MMs00444805

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S₂

SMILES:

s1cc(S(=O)(=O)N(C)c2cc(ccc2)C)cc1C(=O)NCCc1ccccc1

InChI:

InChI=1/C21H22N2O3S2/c1-16-7-6-10-18(13-16)23(2)28(25,26)19-14-20(27-15-19)21(24)22-12-11-17-8-4-3-5-9-17/h3-10,13-15H,11-12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2123 kcal/mol

Physical Properties
Molecular Weight: 414.55 g/mol	logS: -5.37839	SlogP: 3.85409	Reactive groups: 0

Topological Properties
Globularity: 0.0579957	Sterimol/B1: 2.45424	Sterimol/B2: 3.35208	Sterimol/B3: 5.31155
Sterimol/B4: 6.98795	Sterimol/L: 21.8153

Surface and Volume Properties
Accessible surface: 693.049	Positive charged surface: 363.926	Negative charged surface: 329.122	Volume: 381.125
Hydrophobic surface: 589.401	Hydrophilic surface: 103.648

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.