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MMsINC code: MMs01487121

Type: Ionized
Formula: C₂₂H₂₁N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H22N2O3S/c23-28(26,27)20-13-11-17(12-14-20)15-16-24-22(25)21(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,21H,15-16H2,(H3,23,24,25,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8729 kcal/mol

Physical Properties
Molecular Weight: 393.487 g/mol	logS: -5.31531	SlogP: 3.14897	Reactive groups: 0

Topological Properties
Globularity: 0.0778263	Sterimol/B1: 2.21182	Sterimol/B2: 3.51446	Sterimol/B3: 4.25608
Sterimol/B4: 9.42084	Sterimol/L: 18.4902

Surface and Volume Properties
Accessible surface: 678.589	Positive charged surface: 350.295	Negative charged surface: 328.294	Volume: 374.75
Hydrophobic surface: 536.232	Hydrophilic surface: 142.357

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	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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Parent related molecule:

MMs01487120
ENAMINE-ZINC03517671