MMsINC Database Search


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MMsINC code: MMs02479612

Type: Neutral
Formula: C₁₂H₁₃N₃O₃S

SMILES:

S1(=O)C(N(N=C1NC(=O)C)C(=O)C)c1ccccc1

InChI:

InChI=1/C12H13N3O3S/c1-8(16)13-12-14-15(9(2)17)11(19(12)18)10-6-4-3-5-7-10/h3-7,11H,1-2H3,(H,13,14,16)/t11-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0044 kcal/mol

Physical Properties
Molecular Weight: 279.32 g/mol	logS: -2.55249	SlogP: 0.7986	Reactive groups: 0

Topological Properties
Globularity: 0.14547	Sterimol/B1: 2.89979	Sterimol/B2: 3.63141	Sterimol/B3: 4.85187
Sterimol/B4: 6.5594	Sterimol/L: 14.0796

Surface and Volume Properties
Accessible surface: 479.513	Positive charged surface: 279.992	Negative charged surface: 199.521	Volume: 245.125
Hydrophobic surface: 335.642	Hydrophilic surface: 143.871

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.