MMsINC Database Search


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MMsINC code: MMs02611344

Type: Neutral
Formula: C₂₁H₁₇N₃O₃S₂

SMILES:

s1cc(cc1)-c1c2nc(ccc2cnc1)C(=O)NCc1ccc(S(=O)(=O)C)cc1

InChI:

InChI=1/C21H17N3O3S2/c1-29(26,27)17-5-2-14(3-6-17)10-23-21(25)19-7-4-15-11-22-12-18(20(15)24-19)16-8-9-28-13-16/h2-9,11-13H,10H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7522 kcal/mol

Physical Properties
Molecular Weight: 423.517 g/mol	logS: -5.00305	SlogP: 3.9582	Reactive groups: 0

Topological Properties
Globularity: 0.0490302	Sterimol/B1: 3.61033	Sterimol/B2: 3.7198	Sterimol/B3: 5.93011
Sterimol/B4: 5.97018	Sterimol/L: 18.1234

Surface and Volume Properties
Accessible surface: 644.396	Positive charged surface: 350.513	Negative charged surface: 287.919	Volume: 372.125
Hydrophobic surface: 503.002	Hydrophilic surface: 141.394

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.