MMsINC Database Search


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MMsINC code: MMs02593645

Type: Ionized
Formula: C₂₀H₁₇N₂O₃S-

SMILES:

S1\C(=C/c2ccc(cc2)CC)\C(=O)N=C1Nc1cc(ccc1C)C(=O)[O-]

InChI:

InChI=1/C20H18N2O3S/c1-3-13-5-7-14(8-6-13)10-17-18(23)22-20(26-17)21-16-11-15(19(24)25)9-4-12(16)2/h4-11H,3H2,1-2H3,(H,24,25)(H,21,22,23)/p-1/b17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1987 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -6.38875	SlogP: 3.00329	Reactive groups: 0

Topological Properties
Globularity: 0.0320136	Sterimol/B1: 3.14357	Sterimol/B2: 4.38375	Sterimol/B3: 4.79944
Sterimol/B4: 5.70986	Sterimol/L: 19.9359

Surface and Volume Properties
Accessible surface: 634.006	Positive charged surface: 335.232	Negative charged surface: 298.774	Volume: 340
Hydrophobic surface: 418.511	Hydrophilic surface: 215.495

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

search links for this molecule:

Parent related molecule:

MMs02593644
OTAVA-ZINC05373166