MMsINC Database Search


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MMsINC code: MMs01066676

Type: Neutral
Formula: C₁₆H₂₁N₃O₃S

SMILES:

S1c2c(NC(=O)C1N1CCCC1)cc(cc2)C(=O)NCCOC

InChI:

InChI=1/C16H21N3O3S/c1-22-9-6-17-14(20)11-4-5-13-12(10-11)18-15(21)16(23-13)19-7-2-3-8-19/h4-5,10,16H,2-3,6-9H2,1H3,(H,17,20)(H,18,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8095 kcal/mol

Physical Properties
Molecular Weight: 335.428 g/mol	logS: -3.37698	SlogP: 1.5289	Reactive groups: 0

Topological Properties
Globularity: 0.071294	Sterimol/B1: 2.91094	Sterimol/B2: 3.77389	Sterimol/B3: 4.88074
Sterimol/B4: 5.92436	Sterimol/L: 17.6422

Surface and Volume Properties
Accessible surface: 593.268	Positive charged surface: 428.716	Negative charged surface: 164.552	Volume: 313.125
Hydrophobic surface: 454.97	Hydrophilic surface: 138.298

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.