MMsINC Database Search


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MMsINC code: MMs02107737

Type: Ionized
Formula: C₁₇H₁₃N₂O₃S-

SMILES:

S(C(C(=O)Nc1ccc(cc1)C#N)c1ccccc1)CC(=O)[O-]

InChI:

InChI=1/C17H14N2O3S/c18-10-12-6-8-14(9-7-12)19-17(22)16(23-11-15(20)21)13-4-2-1-3-5-13/h1-9,16H,11H2,(H,19,22)(H,20,21)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5867 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -4.95397	SlogP: 1.81668	Reactive groups: 0

Topological Properties
Globularity: 0.134459	Sterimol/B1: 2.097	Sterimol/B2: 3.60965	Sterimol/B3: 4.03362
Sterimol/B4: 8.08496	Sterimol/L: 17.0462

Surface and Volume Properties
Accessible surface: 567.427	Positive charged surface: 254.764	Negative charged surface: 312.663	Volume: 300.375
Hydrophobic surface: 336.775	Hydrophilic surface: 230.652

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02107736
KEYORGANICS-ZINC01402925