MMsINC Database Search


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MMsINC code: MMs00186476

Type: Neutral
Formula: C₂₅H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)c1ccccc1C(=O)Nc1c2c(ccc1)cccc2)C

InChI:

InChI=1/C25H22N2O3S/c1-31(29,30)27(18-19-10-3-2-4-11-19)24-17-8-7-15-22(24)25(28)26-23-16-9-13-20-12-5-6-14-21(20)23/h2-17H,18H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.345 kcal/mol

Physical Properties
Molecular Weight: 430.528 g/mol	logS: -6.91421	SlogP: 5.3247	Reactive groups: 0

Topological Properties
Globularity: 0.182105	Sterimol/B1: 2.55235	Sterimol/B2: 4.24085	Sterimol/B3: 6.45258
Sterimol/B4: 7.41824	Sterimol/L: 15.3972

Surface and Volume Properties
Accessible surface: 619.4	Positive charged surface: 349.759	Negative charged surface: 263.615	Volume: 401.5
Hydrophobic surface: 567.109	Hydrophilic surface: 52.291

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.