MMsINC Database Search


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MMsINC code: MMs00576994

Type: Neutral
Formula: C₁₇H₁₉N₃O₄S

SMILES:

S1(=O)(=O)CC(N2CC=3N(C)C(=O)NC(C=3C2=O)c2ccccc2)CC1

InChI:

InChI=1/C17H19N3O4S/c1-19-13-9-20(12-7-8-25(23,24)10-12)16(21)14(13)15(18-17(19)22)11-5-3-2-4-6-11/h2-6,12,15H,7-10H2,1H3,(H,18,22)/t12-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2762 kcal/mol

Physical Properties
Molecular Weight: 361.422 g/mol	logS: -2.67324	SlogP: 0.7616	Reactive groups: 0

Topological Properties
Globularity: 0.144881	Sterimol/B1: 2.22078	Sterimol/B2: 3.35498	Sterimol/B3: 4.30742
Sterimol/B4: 9.9454	Sterimol/L: 13.6772

Surface and Volume Properties
Accessible surface: 564.457	Positive charged surface: 347.234	Negative charged surface: 217.223	Volume: 314.625
Hydrophobic surface: 406.24	Hydrophilic surface: 158.217

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.