MMsINC Database Search


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MMsINC code: MMs01307728

Type: Neutral
Formula: C₁₇H₁₅N₃O₂S

SMILES:

S(C=1C(=O)NC(=O)N(Cc2ccccc2)C=1N)c1ccccc1

InChI:

InChI=1/C17H15N3O2S/c18-15-14(23-13-9-5-2-6-10-13)16(21)19-17(22)20(15)11-12-7-3-1-4-8-12/h1-10H,11,18H2,(H,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9125 kcal/mol

Physical Properties
Molecular Weight: 325.392 g/mol	logS: -5.00237	SlogP: 2.9249	Reactive groups: 0

Topological Properties
Globularity: 0.0633445	Sterimol/B1: 3.11313	Sterimol/B2: 3.45528	Sterimol/B3: 4.34219
Sterimol/B4: 5.43715	Sterimol/L: 16.2741

Surface and Volume Properties
Accessible surface: 531.989	Positive charged surface: 289.532	Negative charged surface: 242.457	Volume: 296.375
Hydrophobic surface: 362.406	Hydrophilic surface: 169.583

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