MMsINC Database Search


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MMsINC code: MMs02082376

Type: Neutral
Formula: C₁₉H₂₁N₃O₄S

SMILES:

S1(=O)(=O)N(CCCC1)c1ccc(NC(=O)C(=O)NCc2ccccc2)cc1

InChI:

InChI=1/C19H21N3O4S/c23-18(20-14-15-6-2-1-3-7-15)19(24)21-16-8-10-17(11-9-16)22-12-4-5-13-27(22,25)26/h1-3,6-11H,4-5,12-14H2,(H,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5903 kcal/mol

Physical Properties
Molecular Weight: 387.46 g/mol	logS: -3.99338	SlogP: 2.1379	Reactive groups: 0

Topological Properties
Globularity: 0.0359707	Sterimol/B1: 2.63897	Sterimol/B2: 3.60186	Sterimol/B3: 4.05618
Sterimol/B4: 6.49966	Sterimol/L: 19.8233

Surface and Volume Properties
Accessible surface: 647.725	Positive charged surface: 385.396	Negative charged surface: 262.329	Volume: 349.125
Hydrophobic surface: 489.996	Hydrophilic surface: 157.729

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.