MMsINC Database Search


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MMsINC code: MMs01645532

Type: Neutral
Formula: C₁₃H₁₃N₃O₃S

SMILES:

S(=O)(=O)(NC)c1cc(ccc1)C(=O)Nc1cccnc1

InChI:

InChI=1/C13H13N3O3S/c1-14-20(18,19)12-6-2-4-10(8-12)13(17)16-11-5-3-7-15-9-11/h2-9,14H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5165 kcal/mol

Physical Properties
Molecular Weight: 291.331 g/mol	logS: -1.93471	SlogP: 1.242	Reactive groups: 0

Topological Properties
Globularity: 0.0376754	Sterimol/B1: 2.25722	Sterimol/B2: 2.31475	Sterimol/B3: 4.63718
Sterimol/B4: 7.25093	Sterimol/L: 15.2736

Surface and Volume Properties
Accessible surface: 507.758	Positive charged surface: 321.129	Negative charged surface: 186.63	Volume: 254.125
Hydrophobic surface: 362.94	Hydrophilic surface: 144.818

Pharmacophoric Properties
Hydrogen bond donors: 2	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.