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IFLAB-ZINC03866376

MMsINC code: MMs02005921

Type: Ionized
Formula: C₂₀H₂₁N₂O₅S-

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)NC(Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C20H22N2O5S/c23-19(21-18(20(24)25)14-15-6-2-1-3-7-15)16-8-10-17(11-9-16)28(26,27)22-12-4-5-13-22/h1-3,6-11,18H,4-5,12-14H2,(H,21,23)(H,24,25)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8002 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 401.463 g/mol	logS: -4.08261	SlogP: 0.56207	Reactive groups: 0

Topological Properties
Globularity: 0.0904505	Sterimol/B1: 2.55133	Sterimol/B2: 3.5636	Sterimol/B3: 4.2157
Sterimol/B4: 8.80309	Sterimol/L: 16.1004

Surface and Volume Properties
Accessible surface: 637.057	Positive charged surface: 355.33	Negative charged surface: 281.727	Volume: 365.625
Hydrophobic surface: 460.664	Hydrophilic surface: 176.393

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

MMs02005920
IFLAB-ZINC03866376