MMsINC Database Search


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MMsINC code: MMs00405462

Type: Neutral
Formula: C₁₈H₂₃N₃O₄S

SMILES:

S(=O)(=O)(NCc1ncccc1)c1ccc(OC(C(=O)NC(C)C)C)cc1

InChI:

InChI=1/C18H23N3O4S/c1-13(2)21-18(22)14(3)25-16-7-9-17(10-8-16)26(23,24)20-12-15-6-4-5-11-19-15/h4-11,13-14,20H,12H2,1-3H3,(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.68 kcal/mol

Physical Properties
Molecular Weight: 377.465 g/mol	logS: -3.09012	SlogP: 2.1184	Reactive groups: 0

Topological Properties
Globularity: 0.0561525	Sterimol/B1: 2.44843	Sterimol/B2: 3.76368	Sterimol/B3: 5.08285
Sterimol/B4: 6.78608	Sterimol/L: 19.1694

Surface and Volume Properties
Accessible surface: 661.988	Positive charged surface: 402.65	Negative charged surface: 259.337	Volume: 351
Hydrophobic surface: 462.809	Hydrophilic surface: 199.179

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.