MMsINC Database Search


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MMsINC code: MMs01748078

Type: Neutral
Formula: C₁₅H₁₃N₃O₄S

SMILES:

S1(=O)(=O)N(CC(=O)NCc2ncccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C15H13N3O4S/c19-14(17-9-11-5-3-4-8-16-11)10-18-15(20)12-6-1-2-7-13(12)23(18,21)22/h1-8H,9-10H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3572 kcal/mol

Physical Properties
Molecular Weight: 331.352 g/mol	logS: -2.66172	SlogP: 0.8089	Reactive groups: 0

Topological Properties
Globularity: 0.033593	Sterimol/B1: 2.90417	Sterimol/B2: 2.92695	Sterimol/B3: 3.79083
Sterimol/B4: 5.40693	Sterimol/L: 18.2471

Surface and Volume Properties
Accessible surface: 555.499	Positive charged surface: 306.097	Negative charged surface: 249.402	Volume: 283.125
Hydrophobic surface: 390.95	Hydrophilic surface: 164.549

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.