MMsINC Database Search


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MMsINC code: MMs02102604

Type: Neutral
Formula: C₁₈H₁₈N₂O₄S₂

SMILES:

S1C(Cc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)C(=O)NC1=O

InChI:

InChI=1/C18H18N2O4S2/c21-17-16(25-18(22)20-17)12-14-6-8-15(9-7-14)26(23,24)19-11-10-13-4-2-1-3-5-13/h1-9,16,19H,10-12H2,(H,20,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.5754 kcal/mol

Physical Properties
Molecular Weight: 390.484 g/mol	logS: -4.84382	SlogP: 2.10164	Reactive groups: 0

Topological Properties
Globularity: 0.0754572	Sterimol/B1: 2.47871	Sterimol/B2: 3.58614	Sterimol/B3: 4.24846
Sterimol/B4: 8.86925	Sterimol/L: 16.8833

Surface and Volume Properties
Accessible surface: 630.126	Positive charged surface: 315.313	Negative charged surface: 314.813	Volume: 340.75
Hydrophobic surface: 385.073	Hydrophilic surface: 245.053

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.