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MMsINC code: MMs01723472

Type: Neutral
Formula: C₂₀H₁₅N₂O₃S-

SMILES:

S(C)c1ccc(cc1)\C=C\1/CCN2C/1=Nc1c(ccc(c1)C(=O)[O-])C2=O

InChI:

InChI=1/C20H16N2O3S/c1-26-15-5-2-12(3-6-15)10-13-8-9-22-18(13)21-17-11-14(20(24)25)4-7-16(17)19(22)23/h2-7,10-11H,8-9H2,1H3,(H,24,25)/p-1/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6546 kcal/mol

Physical Properties
Molecular Weight: 363.417 g/mol	logS: -5.65078	SlogP: 2.7451	Reactive groups: 0

Topological Properties
Globularity: 0.0273943	Sterimol/B1: 3.22022	Sterimol/B2: 3.36983	Sterimol/B3: 4.6081
Sterimol/B4: 5.61684	Sterimol/L: 19.8423

Surface and Volume Properties
Accessible surface: 609.788	Positive charged surface: 315.02	Negative charged surface: 294.768	Volume: 331.75
Hydrophobic surface: 419.859	Hydrophilic surface: 189.929

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules

MMs01723473
ENAMINE-ZINC07157871