MMsINC Database Search


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MMsINC code: MMs00187477

Type: Neutral
Formula: C₂₁H₁₇N₃O₄S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)-c1oc2c(n1)cccc2)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C21H17N3O4S/c1-14(25)22-16-9-11-18(12-10-16)29(26,27)24-17-6-4-5-15(13-17)21-23-19-7-2-3-8-20(19)28-21/h2-13,24H,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7289 kcal/mol

Physical Properties
Molecular Weight: 407.45 g/mol	logS: -6.57184	SlogP: 4.254	Reactive groups: 0

Topological Properties
Globularity: 0.116396	Sterimol/B1: 2.25502	Sterimol/B2: 3.55199	Sterimol/B3: 4.8162
Sterimol/B4: 9.83243	Sterimol/L: 17.0151

Surface and Volume Properties
Accessible surface: 654.723	Positive charged surface: 359.95	Negative charged surface: 294.773	Volume: 360.125
Hydrophobic surface: 484.265	Hydrophilic surface: 170.458

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.