MMsINC Database Search


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MMsINC code: MMs02589655

Type: Neutral
Formula: C₂₁H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N(C(=O)c1cccnc1)c1ccc(OC)cc1)c1ccc(cc1)CC

InChI:

InChI=1/C21H20N2O4S/c1-3-16-6-12-20(13-7-16)28(25,26)23(18-8-10-19(27-2)11-9-18)21(24)17-5-4-14-22-15-17/h4-15H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=260.168 kcal/mol

Physical Properties
Molecular Weight: 396.467 g/mol	logS: -5.07721	SlogP: 3.68827	Reactive groups: 0

Topological Properties
Globularity: 0.141311	Sterimol/B1: 2.38279	Sterimol/B2: 3.93578	Sterimol/B3: 4.57532
Sterimol/B4: 11.7711	Sterimol/L: 14.0456

Surface and Volume Properties
Accessible surface: 619.874	Positive charged surface: 383.107	Negative charged surface: 236.767	Volume: 357
Hydrophobic surface: 499.257	Hydrophilic surface: 120.617

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.