MMsINC Database Search


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MMsINC code: MMs01207910

Type: Neutral
Formula: C₁₈H₁₉N₃O₄S

SMILES:

S(=O)(=O)(CC)c1cc2nc(oc2cc1)-c1cc(NC(=O)NCC)ccc1

InChI:

InChI=1/C18H19N3O4S/c1-3-19-18(22)20-13-7-5-6-12(10-13)17-21-15-11-14(26(23,24)4-2)8-9-16(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)=43.734 kcal/mol

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

Topological Properties
Globularity: 0.0182398	Sterimol/B1: 2.48127	Sterimol/B2: 3.05714	Sterimol/B3: 3.60007
Sterimol/B4: 9.11156	Sterimol/L: 20.0918

Surface and Volume Properties
Accessible surface: 649.62	Positive charged surface: 395.543	Negative charged surface: 254.076	Volume: 335.625
Hydrophobic surface: 437.044	Hydrophilic surface: 212.576

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.