MMsINC Database Search


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MMsINC code: MMs00358248

Type: Neutral
Formula: C₂₀H₁₅N₃O₃S

SMILES:

S=C1NC(=O)/C(=C\c2c3c([nH]c2)cccc3)/C(=O)N1c1ccc(OC)cc1

InChI:

InChI=1/C20H15N3O3S/c1-26-14-8-6-13(7-9-14)23-19(25)16(18(24)22-20(23)27)10-12-11-21-17-5-3-2-4-15(12)17/h2-11,21H,1H3,(H,22,24,27)/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.273 kcal/mol

Physical Properties
Molecular Weight: 377.424 g/mol	logS: -6.12253	SlogP: 3.0078	Reactive groups: 0

Topological Properties
Globularity: 0.0877693	Sterimol/B1: 2.12385	Sterimol/B2: 2.87136	Sterimol/B3: 4.4431
Sterimol/B4: 9.18509	Sterimol/L: 15.5939

Surface and Volume Properties
Accessible surface: 606.186	Positive charged surface: 341.487	Negative charged surface: 259.969	Volume: 334.125
Hydrophobic surface: 412.67	Hydrophilic surface: 193.516

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.