MMsINC Database Search


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MMsINC code: MMs00185684

Type: Neutral
Formula: C₂₁H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccncc1)c1ccccc1OC)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.9 kcal/mol

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -3.85501	SlogP: 2.8683	Reactive groups: 0

Topological Properties
Globularity: 0.109528	Sterimol/B1: 2.28308	Sterimol/B2: 2.35653	Sterimol/B3: 6.2153
Sterimol/B4: 10.2471	Sterimol/L: 16.8962

Surface and Volume Properties
Accessible surface: 668.739	Positive charged surface: 437.166	Negative charged surface: 231.573	Volume: 379.375
Hydrophobic surface: 573.866	Hydrophilic surface: 94.873

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.