MMsINC Database Search


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MMsINC code: MMs00206598

Type: Neutral
Formula: C₂₁H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cccnc1)c1ccccc1OCC)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.622 kcal/mol

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -4.23818	SlogP: 3.3143	Reactive groups: 0

Topological Properties
Globularity: 0.151596	Sterimol/B1: 2.3732	Sterimol/B2: 4.04156	Sterimol/B3: 6.36289
Sterimol/B4: 7.60698	Sterimol/L: 16.932

Surface and Volume Properties
Accessible surface: 635.775	Positive charged surface: 401.683	Negative charged surface: 234.092	Volume: 376.125
Hydrophobic surface: 529.389	Hydrophilic surface: 106.386

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.