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MMsINC code: MMs01700355

Type: Ionized
Formula: C₁₇H₂₀N₃O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)C(Nc2ccc(cc2)CC)C)cc1

InChI:

InChI=1/C17H21N3O3S/c1-3-13-4-6-14(7-5-13)19-12(2)17(21)20-15-8-10-16(11-9-15)24(18,22)23/h4-12,19H,3H2,1-2H3,(H3,18,20,21,22,23)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5513 kcal/mol

Physical Properties
Molecular Weight: 346.431 g/mol	logS: -4.74512	SlogP: 2.65967	Reactive groups: 0

Topological Properties
Globularity: 0.0525299	Sterimol/B1: 2.32858	Sterimol/B2: 2.78732	Sterimol/B3: 5.041
Sterimol/B4: 5.70741	Sterimol/L: 20.0352

Surface and Volume Properties
Accessible surface: 622.859	Positive charged surface: 333.235	Negative charged surface: 289.625	Volume: 325.75
Hydrophobic surface: 429.518	Hydrophilic surface: 193.341

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	Acid groups: 3	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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Parent related molecule:

MMs01700354
ENAMINE-ZINC06822284