MMsINC Database Search


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MMsINC code: MMs01202411

Type: Neutral
Formula: C₁₈H₁₉N₃O₄S

SMILES:

S(=O)(=O)(CC)c1cc2nc(oc2cc1)-c1ccc(NC(=O)NCC)cc1

InChI:

InChI=1/C18H19N3O4S/c1-3-19-18(22)20-13-7-5-12(6-8-13)17-21-15-11-14(26(23,24)4-2)9-10-16(15)25-17/h5-11H,3-4H2,1-2H3,(H2,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9098 kcal/mol

Physical Properties
Molecular Weight: 373.433 g/mol	logS: -5.53897	SlogP: 3.4298	Reactive groups: 0

Topological Properties
Globularity: 0.0143525	Sterimol/B1: 2.87067	Sterimol/B2: 2.99059	Sterimol/B3: 3.77426
Sterimol/B4: 6.07692	Sterimol/L: 21.8883

Surface and Volume Properties
Accessible surface: 651.432	Positive charged surface: 397.572	Negative charged surface: 253.86	Volume: 336.125
Hydrophobic surface: 443.037	Hydrophilic surface: 208.395

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.