MMsINC Database Search


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MMsINC code: MMs02593431

Type: Neutral
Formula: C₂₀H₁₅N₃O₃S

SMILES:

S1\C(=C\c2c3c(n(c2)C)cccc3)\C(=O)N=C1Nc1ccccc1C(O)=O

InChI:

InChI=1/C20H15N3O3S/c1-23-11-12(13-6-3-5-9-16(13)23)10-17-18(24)22-20(27-17)21-15-8-4-2-7-14(15)19(25)26/h2-11H,1H3,(H,25,26)(H,21,22,24)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5776 kcal/mol

Physical Properties
Molecular Weight: 377.424 g/mol	logS: -5.1626	SlogP: 4.3181	Reactive groups: 0

Topological Properties
Globularity: 0.0266752	Sterimol/B1: 2.04149	Sterimol/B2: 2.9082	Sterimol/B3: 3.76955
Sterimol/B4: 7.21183	Sterimol/L: 18.3679

Surface and Volume Properties
Accessible surface: 608.158	Positive charged surface: 336.701	Negative charged surface: 265.947	Volume: 337.75
Hydrophobic surface: 416.579	Hydrophilic surface: 191.579

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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

MMs02593432
OTAVA-ZINC05372683