MMsINC Database Search


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MMsINC code: MMs00854777

Type: Neutral
Formula: C₁₄H₁₁N₃O₄S

SMILES:

S1(=O)(=O)N(CC(=O)Nc2cccnc2)C(=O)c2c1cccc2

InChI:

InChI=1/C14H11N3O4S/c18-13(16-10-4-3-7-15-8-10)9-17-14(19)11-5-1-2-6-12(11)22(17,20)21/h1-8H,9H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8415 kcal/mol

Physical Properties
Molecular Weight: 317.325 g/mol	logS: -2.56476	SlogP: 0.8648	Reactive groups: 0

Topological Properties
Globularity: 0.0919708	Sterimol/B1: 3.02576	Sterimol/B2: 3.14559	Sterimol/B3: 5.11246
Sterimol/B4: 5.15465	Sterimol/L: 15.8033

Surface and Volume Properties
Accessible surface: 518.202	Positive charged surface: 291.862	Negative charged surface: 226.34	Volume: 262.125
Hydrophobic surface: 359.308	Hydrophilic surface: 158.894

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.