MMsINC Database Search


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MMsINC code: MMs01324175

Type: Neutral
Formula: C₂₅H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)N1CCc2c1cccc2)c1c2ncccc2ccc1)c1ccccc1

InChI:

InChI=1/C25H21N3O3S/c29-24(27-17-15-19-8-4-5-13-22(19)27)18-28(32(30,31)21-11-2-1-3-12-21)23-14-6-9-20-10-7-16-26-25(20)23/h1-14,16H,15,17-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.433 kcal/mol

Physical Properties
Molecular Weight: 443.527 g/mol	logS: -5.78515	SlogP: 4.01937	Reactive groups: 0

Topological Properties
Globularity: 0.18831	Sterimol/B1: 2.66664	Sterimol/B2: 4.21079	Sterimol/B3: 5.14714
Sterimol/B4: 10.1066	Sterimol/L: 14.9205

Surface and Volume Properties
Accessible surface: 660.69	Positive charged surface: 374.033	Negative charged surface: 282.21	Volume: 407
Hydrophobic surface: 592.324	Hydrophilic surface: 68.366

Pharmacophoric Properties
Hydrogen bond donors: 0	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.