MMsINC Database Search


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MMsINC code: MMs00330041

Type: Neutral
Formula: C₁₆H₁₃N₃O₃S

SMILES:

S(CC(=O)Nc1ccccc1O)C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C16H13N3O3S/c20-13-8-4-3-7-12(13)17-14(21)9-23-16-18-11-6-2-1-5-10(11)15(22)19-16/h1-8,20H,9H2,(H,17,21)(H,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7359 kcal/mol

Physical Properties
Molecular Weight: 327.364 g/mol	logS: -4.87377	SlogP: 2.495	Reactive groups: 0

Topological Properties
Globularity: 0.012824	Sterimol/B1: 2.51742	Sterimol/B2: 3.05947	Sterimol/B3: 3.39766
Sterimol/B4: 5.82778	Sterimol/L: 18.1334

Surface and Volume Properties
Accessible surface: 560.382	Positive charged surface: 315.332	Negative charged surface: 245.05	Volume: 286.75
Hydrophobic surface: 356.296	Hydrophilic surface: 204.086

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: no related molecules available.