MMsINC Database Search


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MMsINC code: MMs00405414

Type: Neutral
Formula: C₁₄H₁₅N₃O₃S

SMILES:

S(=O)(=O)(NCc1ncccc1)c1cc(C(=O)N)c(cc1)C

InChI:

InChI=1/C14H15N3O3S/c1-10-5-6-12(8-13(10)14(15)18)21(19,20)17-9-11-4-2-3-7-16-11/h2-8,17H,9H2,1H3,(H2,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9016 kcal/mol

Physical Properties
Molecular Weight: 305.358 g/mol	logS: -2.61158	SlogP: 1.23382	Reactive groups: 0

Topological Properties
Globularity: 0.136699	Sterimol/B1: 2.95242	Sterimol/B2: 4.12634	Sterimol/B3: 5.49266
Sterimol/B4: 6.19483	Sterimol/L: 15.3696

Surface and Volume Properties
Accessible surface: 523.633	Positive charged surface: 303.152	Negative charged surface: 220.481	Volume: 272
Hydrophobic surface: 333.747	Hydrophilic surface: 189.886

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.