MMsINC Database Search


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MMsINC code: MMs01649950

Type: Neutral
Formula: C₂₁H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N(C)c1ccc(OCC(=O)Nc2cccnc2)cc1)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.898 kcal/mol

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -4.38489	SlogP: 3.23262	Reactive groups: 0

Topological Properties
Globularity: 0.0465038	Sterimol/B1: 2.30163	Sterimol/B2: 3.55023	Sterimol/B3: 4.32945
Sterimol/B4: 8.60421	Sterimol/L: 21.1116

Surface and Volume Properties
Accessible surface: 687.858	Positive charged surface: 438.487	Negative charged surface: 249.372	Volume: 376.375
Hydrophobic surface: 567.086	Hydrophilic surface: 120.772

Pharmacophoric Properties
Hydrogen bond donors: 1	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.