MMsINC Database Search


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MMsINC code: MMs01427432

Type: Ionized
Formula: C₁₃H₁₂N₃O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CNC(=O)c1ccncc1

InChI:

InChI=1/C13H13N3O3S/c14-20(18,19)12-3-1-10(2-4-12)9-16-13(17)11-5-7-15-8-6-11/h1-8H,9H2,(H3,14,16,17,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7667 kcal/mol

Physical Properties
Molecular Weight: 290.323 g/mol	logS: -2.29177	SlogP: 1.2496	Reactive groups: 0

Topological Properties
Globularity: 0.0607874	Sterimol/B1: 2.72065	Sterimol/B2: 2.86379	Sterimol/B3: 4.32248
Sterimol/B4: 6.1391	Sterimol/L: 16.588

Surface and Volume Properties
Accessible surface: 507.562	Positive charged surface: 273.119	Negative charged surface: 234.443	Volume: 254.5
Hydrophobic surface: 332.233	Hydrophilic surface: 175.329

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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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Parent related molecule:

MMs01427431
ENAMINE-ZINC03413554