MMsINC Database Search


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MMsINC code: MMs01234937

Type: Neutral
Formula: C₂₁H₂₂N₂O₄S₂

SMILES:

S(=O)(=O)(Nc1ccc(cc1C)C)c1ccc(NS(=O)(=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C21H22N2O4S2/c1-15-4-9-19(10-5-15)28(24,25)22-18-7-11-20(12-8-18)29(26,27)23-21-13-6-16(2)14-17(21)3/h4-14,22-23H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7286 kcal/mol

Physical Properties
Molecular Weight: 430.549 g/mol	logS: -5.81687	SlogP: 4.21346	Reactive groups: 0

Topological Properties
Globularity: 0.112466	Sterimol/B1: 2.89041	Sterimol/B2: 4.21696	Sterimol/B3: 5.47971
Sterimol/B4: 6.5623	Sterimol/L: 17.3827

Surface and Volume Properties
Accessible surface: 669.97	Positive charged surface: 354.147	Negative charged surface: 315.823	Volume: 382.75
Hydrophobic surface: 514.041	Hydrophilic surface: 155.929

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.