MMsINC Database Search


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MMsINC code: MMs02765653

Type: Neutral
Formula: C₂₁H₂₁N₃O₄S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C)c1ccc(OCC(=O)NCc2ccncc2)cc1

InChI:

InChI=1/C21H21N3O4S/c1-16-2-4-18(5-3-16)24-29(26,27)20-8-6-19(7-9-20)28-15-21(25)23-14-17-10-12-22-13-11-17/h2-13,24H,14-15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3573 kcal/mol

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -4.25335	SlogP: 3.15242	Reactive groups: 0

Topological Properties
Globularity: 0.0571996	Sterimol/B1: 2.22453	Sterimol/B2: 3.82076	Sterimol/B3: 4.50091
Sterimol/B4: 9.16546	Sterimol/L: 19.799

Surface and Volume Properties
Accessible surface: 705.344	Positive charged surface: 438.859	Negative charged surface: 266.485	Volume: 374.625
Hydrophobic surface: 543.584	Hydrophilic surface: 161.76

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.