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PUBCHEM-ZINC06570320

MMsINC code: MMs03802838

Type: Ionized
Formula: C₂₀H₂₁N₂O₄S-

SMILES:

S=C(Nc1cccc(C(=O)[O-])c1C)NC(=O)c1cc(OC(CC)C)ccc1

InChI:

InChI=1/C20H22N2O4S/c1-4-12(2)26-15-8-5-7-14(11-15)18(23)22-20(27)21-17-10-6-9-16(13(17)3)19(24)25/h5-12H,4H2,1-3H3,(H,24,25)(H2,21,22,23,27)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5499 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 385.464 g/mol	logS: -6.11525	SlogP: 2.66262	Reactive groups: 0

Topological Properties
Globularity: 0.0456578	Sterimol/B1: 2.17305	Sterimol/B2: 4.23537	Sterimol/B3: 5.18835
Sterimol/B4: 6.73628	Sterimol/L: 19.9811

Surface and Volume Properties
Accessible surface: 680.024	Positive charged surface: 364.094	Negative charged surface: 315.93	Volume: 366.125
Hydrophobic surface: 451.216	Hydrophilic surface: 228.808

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03802837
PUBCHEM-ZINC06570320