MMsINC Database Search


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MMsINC code: MMs03611492

Type: Neutral
Formula: C₁₄H₁₅N₃O₂S

SMILES:

S(=O)(=O)(N\N=C\c1ncccc1)c1cc(ccc1C)C

InChI:

InChI=1/C14H15N3O2S/c1-11-6-7-12(2)14(9-11)20(18,19)17-16-10-13-5-3-4-8-15-13/h3-10,17H,1-2H3/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0997 kcal/mol

Physical Properties
Molecular Weight: 289.359 g/mol	logS: -3.04181	SlogP: 2.01084	Reactive groups: 0

Topological Properties
Globularity: 0.133731	Sterimol/B1: 2.12959	Sterimol/B2: 4.3339	Sterimol/B3: 4.50741
Sterimol/B4: 7.62193	Sterimol/L: 13.7844

Surface and Volume Properties
Accessible surface: 521.786	Positive charged surface: 302.757	Negative charged surface: 219.029	Volume: 267
Hydrophobic surface: 407.626	Hydrophilic surface: 114.16

Pharmacophoric Properties
Hydrogen bond donors: 1	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.