MMsINC Database Search


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MMsINC code: MMs00151899

Type: Ionized
Formula: C₂₁H₁₅N₂O₃S-

SMILES:

S(CC(=O)[O-])c1nc(cc(-c2ccc(OC)cc2)c1C#N)-c1ccccc1

InChI:

InChI=1/C21H16N2O3S/c1-26-16-9-7-14(8-10-16)17-11-19(15-5-3-2-4-6-15)23-21(18(17)12-22)27-13-20(24)25/h2-11H,13H2,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4814 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -6.93856	SlogP: 3.13788	Reactive groups: 0

Topological Properties
Globularity: 0.0570509	Sterimol/B1: 2.51995	Sterimol/B2: 4.5688	Sterimol/B3: 6.14161
Sterimol/B4: 7.28009	Sterimol/L: 16.7452

Surface and Volume Properties
Accessible surface: 640.64	Positive charged surface: 331.196	Negative charged surface: 304.307	Volume: 351.875
Hydrophobic surface: 434.594	Hydrophilic surface: 206.046

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00151898
ASINEX-ZINC00712192