MMsINC Database Search


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MMsINC code: MMs02333513

Type: Neutral
Formula: C₂₂H₂₁NO₄S

SMILES:

S(=O)(=O)(N(C(C(O)=O)C)c1ccccc1-c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C22H21NO4S/c1-16-12-14-19(15-13-16)28(26,27)23(17(2)22(24)25)21-11-7-6-10-20(21)18-8-4-3-5-9-18/h3-15,17H,1-2H3,(H,24,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.309 kcal/mol

Physical Properties
Molecular Weight: 395.479 g/mol	logS: -6.34565	SlogP: 4.33042	Reactive groups: 0

Topological Properties
Globularity: 0.190815	Sterimol/B1: 3.84075	Sterimol/B2: 4.73477	Sterimol/B3: 5.16088
Sterimol/B4: 6.43107	Sterimol/L: 15.5522

Surface and Volume Properties
Accessible surface: 590.568	Positive charged surface: 332.363	Negative charged surface: 257.107	Volume: 363
Hydrophobic surface: 485.871	Hydrophilic surface: 104.697

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.