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ENAMINE-ZINC05689845

MMsINC code: MMs01633992

Type: Ionized
Formula: C₂₁H₂₀N₃O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)C(Nc2ccc(cc2)-c2ccccc2)C)cc1

InChI:

InChI=1/C21H21N3O3S/c1-15(21(25)24-19-11-13-20(14-12-19)28(22,26)27)23-18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-15,23H,1H3,(H3,22,24,25,26,27)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5888 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 394.475 g/mol	logS: -6.18236	SlogP: 3.7643	Reactive groups: 0

Topological Properties
Globularity: 0.0404596	Sterimol/B1: 2.01228	Sterimol/B2: 3.44418	Sterimol/B3: 4.65583
Sterimol/B4: 6.76552	Sterimol/L: 22.4498

Surface and Volume Properties
Accessible surface: 674.265	Positive charged surface: 336.438	Negative charged surface: 333.767	Volume: 370.875
Hydrophobic surface: 506.628	Hydrophilic surface: 167.637

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:

MMs01633991
ENAMINE-ZINC05689845