MMsINC Database Search


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MMsINC code: MMs01713708

Type: Neutral
Formula: C₂₁H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1cc(NC(=O)c2ccc(cc2)CO)ccc1

InChI:

InChI=1/C21H20N2O4S/c1-23(19-7-3-2-4-8-19)28(26,27)20-9-5-6-18(14-20)22-21(25)17-12-10-16(15-24)11-13-17/h2-14,24H,15H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.381 kcal/mol

Physical Properties
Molecular Weight: 396.467 g/mol	logS: -4.86331	SlogP: 3.5227	Reactive groups: 0

Topological Properties
Globularity: 0.0381736	Sterimol/B1: 2.16014	Sterimol/B2: 4.07613	Sterimol/B3: 4.25195
Sterimol/B4: 7.7149	Sterimol/L: 20.0806

Surface and Volume Properties
Accessible surface: 653.237	Positive charged surface: 368.119	Negative charged surface: 285.118	Volume: 360.25
Hydrophobic surface: 495.803	Hydrophilic surface: 157.434

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