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ENAMINE-ZINC02644985

MMsINC code: MMs01271484

Type: Ionized
Formula: C₂₀H₂₃N₂O₅S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)c1ccc(OCC2OCCC2)cc1

InChI:

InChI=1/C20H24N2O5S/c21-28(24,25)19-9-3-15(4-10-19)11-12-22-20(23)16-5-7-17(8-6-16)27-14-18-2-1-13-26-18/h3-10,18H,1-2,11-14H2,(H3,21,22,23,24,25)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3097 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 403.479 g/mol	logS: -4.35678	SlogP: 2.18847	Reactive groups: 0

Topological Properties
Globularity: 0.0177495	Sterimol/B1: 2.9267	Sterimol/B2: 3.97471	Sterimol/B3: 4.02535
Sterimol/B4: 4.93141	Sterimol/L: 23.3939

Surface and Volume Properties
Accessible surface: 702.027	Positive charged surface: 417.908	Negative charged surface: 284.118	Volume: 369.75
Hydrophobic surface: 531.9	Hydrophilic surface: 170.127

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:

MMs01271483
ENAMINE-ZINC02644985