MMsINC Database Search


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MMsINC code: MMs00567441

Type: Neutral
Formula: C₁₇H₂₁N₃O₃S

SMILES:

S(C(CC)C(=O)NC(C)c1ccccc1)C=1NC(=O)C=C(OC)N=1

InChI:

InChI=1/C17H21N3O3S/c1-4-13(24-17-19-14(21)10-15(20-17)23-3)16(22)18-11(2)12-8-6-5-7-9-12/h5-11,13H,4H2,1-3H3,(H,18,22)(H,19,20,21)/t11-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.2296 kcal/mol

Physical Properties
Molecular Weight: 347.439 g/mol	logS: -4.88672	SlogP: 2.4447	Reactive groups: 0

Topological Properties
Globularity: 0.193737	Sterimol/B1: 2.55236	Sterimol/B2: 2.57127	Sterimol/B3: 5.54233
Sterimol/B4: 9.46834	Sterimol/L: 13.8016

Surface and Volume Properties
Accessible surface: 566.362	Positive charged surface: 347.034	Negative charged surface: 219.328	Volume: 328.5
Hydrophobic surface: 377.096	Hydrophilic surface: 189.266

Pharmacophoric Properties
Hydrogen bond donors: 2	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.