MMsINC Database Search


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MMsINC code: MMs00405407

Type: Neutral
Formula: C₂₁H₂₁N₃O₄S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1cc(NC(=O)c2ccccc2)c(OCC)cc1

InChI:

InChI=1/C21H21N3O4S/c1-2-28-20-11-10-18(29(26,27)23-15-16-7-6-12-22-14-16)13-19(20)24-21(25)17-8-4-3-5-9-17/h3-14,23H,2,15H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2041 kcal/mol

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -4.0802	SlogP: 3.4775	Reactive groups: 0

Topological Properties
Globularity: 0.125183	Sterimol/B1: 2.56638	Sterimol/B2: 3.36987	Sterimol/B3: 6.22752
Sterimol/B4: 10.9646	Sterimol/L: 17.1802

Surface and Volume Properties
Accessible surface: 694.593	Positive charged surface: 420.252	Negative charged surface: 274.341	Volume: 377.25
Hydrophobic surface: 535.418	Hydrophilic surface: 159.175

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.