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ASINEX-ZINC02858576

MMsINC code: MMs00279497

Type: Ionized
Formula: C₁₇H₁₅N₂O₄S-

SMILES:

S1C2N(C(=O)C2NC(=O)Cc2ccccc2)C(C(=O)[O-])=C(C1)C=C

InChI:

InChI=1/C17H16N2O4S/c1-2-11-9-24-16-13(15(21)19(16)14(11)17(22)23)18-12(20)8-10-6-4-3-5-7-10/h2-7,13,16H,1,8-9H2,(H,18,20)(H,22,23)/p-1/t13-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3553 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 343.383 g/mol	logS: -4.47628	SlogP: -0.18103	Reactive groups: 0

Topological Properties
Globularity: 0.0588563	Sterimol/B1: 2.097	Sterimol/B2: 3.79159	Sterimol/B3: 5.10361
Sterimol/B4: 5.14168	Sterimol/L: 17.9568

Surface and Volume Properties
Accessible surface: 581.101	Positive charged surface: 248.375	Negative charged surface: 299.784	Volume: 310.5
Hydrophobic surface: 345.984	Hydrophilic surface: 235.117

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00279496
ASINEX-ZINC02858576