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ASINEX-ZINC00810691

MMsINC code: MMs00175212

Type: Ionized
Formula: C₂₀H₂₂N₃O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC1CC(=O)N(CCc2ccccc2)C1=O

InChI:

InChI=1/C20H22N3O4S/c21-28(26,27)17-8-6-16(7-9-17)10-12-22-18-14-19(24)23(20(18)25)13-11-15-4-2-1-3-5-15/h1-9,18,22H,10-14H2,(H-,21,26,27)/q-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4751 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 400.479 g/mol	logS: -3.75187	SlogP: 1.16044	Reactive groups: 0

Topological Properties
Globularity: 0.0236915	Sterimol/B1: 3.03185	Sterimol/B2: 3.42337	Sterimol/B3: 3.43193
Sterimol/B4: 8.40429	Sterimol/L: 20.6907

Surface and Volume Properties
Accessible surface: 690.176	Positive charged surface: 370.763	Negative charged surface: 319.414	Volume: 368.5
Hydrophobic surface: 498.317	Hydrophilic surface: 191.859

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00175211
ASINEX-ZINC00810691