MMsINC Database Search


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MMsINC code: MMs01603600

Type: Neutral
Formula: C₂₁H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(=O)Nc1ncc(cc1)C

InChI:

InChI=1/C21H19N3O3S/c1-15-9-10-20(22-14-15)23-21(25)17-6-4-7-18(13-17)28(26,27)24-12-11-16-5-2-3-8-19(16)24/h2-10,13-14H,11-12H2,1H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2848 kcal/mol

Physical Properties
Molecular Weight: 393.467 g/mol	logS: -4.48975	SlogP: 3.39369	Reactive groups: 0

Topological Properties
Globularity: 0.0560276	Sterimol/B1: 3.48249	Sterimol/B2: 3.49158	Sterimol/B3: 5.23924
Sterimol/B4: 6.78506	Sterimol/L: 19.2659

Surface and Volume Properties
Accessible surface: 649.459	Positive charged surface: 374.763	Negative charged surface: 274.696	Volume: 356.625
Hydrophobic surface: 541.23	Hydrophilic surface: 108.229

Pharmacophoric Properties
Hydrogen bond donors: 1	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.