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ASINEX-ZINC03071884

MMsINC code: MMs00285387

Type: Ionized
Formula: C₂₀H₁₆NO₄S₂-

SMILES:

S1\C(=C/c2cc(OC)ccc2)\C(=O)N(C(Cc2ccccc2)C(=O)[O-])C1=S

InChI:

InChI=1/C20H17NO4S2/c1-25-15-9-5-8-14(10-15)12-17-18(22)21(20(26)27-17)16(19(23)24)11-13-6-3-2-4-7-13/h2-10,12,16H,11H2,1H3,(H,23,24)/p-1/b17-12-/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2798 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 398.483 g/mol	logS: -6.37399	SlogP: 2.25757	Reactive groups: 0

Topological Properties
Globularity: 0.0746218	Sterimol/B1: 3.82401	Sterimol/B2: 4.41566	Sterimol/B3: 4.84629
Sterimol/B4: 7.26193	Sterimol/L: 16.0602

Surface and Volume Properties
Accessible surface: 628.252	Positive charged surface: 316.567	Negative charged surface: 311.685	Volume: 360.75
Hydrophobic surface: 439.033	Hydrophilic surface: 189.219

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00285386
ASINEX-ZINC03071884