MMsINC Database Search


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MMsINC code: MMs02198737

Type: Neutral
Formula: C₂₇H₂₀N₂O₃S

SMILES:

S(=O)(=O)(Nc1c2c(ccc1)cccc2)c1ccc(cc1)C(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C27H20N2O3S/c30-27(28-25-13-5-9-19-7-1-3-11-23(19)25)21-15-17-22(18-16-21)33(31,32)29-26-14-6-10-20-8-2-4-12-24(20)26/h1-18,29H,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.197 kcal/mol

Physical Properties
Molecular Weight: 452.534 g/mol	logS: -8.77247	SlogP: 6.0461	Reactive groups: 0

Topological Properties
Globularity: 0.14674	Sterimol/B1: 3.43612	Sterimol/B2: 3.91397	Sterimol/B3: 6.69871
Sterimol/B4: 6.84657	Sterimol/L: 17.566

Surface and Volume Properties
Accessible surface: 703.364	Positive charged surface: 336.859	Negative charged surface: 347.187	Volume: 417.5
Hydrophobic surface: 594.581	Hydrophilic surface: 108.783

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.