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CHEMDIV-ZINC01018911

MMsINC code: MMs00861576

Type: Ionized
Formula: C₁₉H₁₆N₃O₅S-

SMILES:

S1C(N(CC(=O)N)c2ccccc2)C(=O)N(Cc2cc(ccc2)C(=O)[O-])C1=O

InChI:

InChI=1/C19H17N3O5S/c20-15(23)11-21(14-7-2-1-3-8-14)17-16(24)22(19(27)28-17)10-12-5-4-6-13(9-12)18(25)26/h1-9,17H,10-11H2,(H2,20,23)(H,25,26)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1014 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 398.419 g/mol	logS: -5.1199	SlogP: 0.8299	Reactive groups: 0

Topological Properties
Globularity: 0.221741	Sterimol/B1: 3.63442	Sterimol/B2: 4.07412	Sterimol/B3: 6.02627
Sterimol/B4: 6.91644	Sterimol/L: 14.8428

Surface and Volume Properties
Accessible surface: 599.466	Positive charged surface: 287.688	Negative charged surface: 311.778	Volume: 351.5
Hydrophobic surface: 327.501	Hydrophilic surface: 271.965

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:

MMs00861575
CHEMDIV-ZINC01018911