MMsINC Database Search


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MMsINC code: MMs03081979

Type: Neutral
Formula: C₂₁H₂₀N₂O₄S

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(=O)NO)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H20N2O4S/c24-21(22-25)20(15-16-7-3-1-4-8-16)23-28(26,27)19-13-11-18(12-14-19)17-9-5-2-6-10-17/h1-14,20,23,25H,15H2,(H,22,24)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.797 kcal/mol

Physical Properties
Molecular Weight: 396.467 g/mol	logS: -5.56056	SlogP: 2.74857	Reactive groups: 0

Topological Properties
Globularity: 0.178892	Sterimol/B1: 2.8422	Sterimol/B2: 2.94152	Sterimol/B3: 6.78243
Sterimol/B4: 6.94826	Sterimol/L: 16.5314

Surface and Volume Properties
Accessible surface: 600.405	Positive charged surface: 306.697	Negative charged surface: 287.647	Volume: 361.625
Hydrophobic surface: 419.673	Hydrophilic surface: 180.732

Pharmacophoric Properties
Hydrogen bond donors: 3	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.