MMsINC Database Search


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MMsINC code: MMs02372851

Type: Neutral
Formula: C₁₄H₁₅N₃O₂S

SMILES:

S(=O)(=O)(NNC(=C)c1ncccc1)c1ccc(cc1)C

InChI:

InChI=1/C14H15N3O2S/c1-11-6-8-13(9-7-11)20(18,19)17-16-12(2)14-5-3-4-10-15-14/h3-10,16-17H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9562 kcal/mol

Physical Properties
Molecular Weight: 289.359 g/mol	logS: -2.90117	SlogP: 1.84382	Reactive groups: 1

Topological Properties
Globularity: 0.0437567	Sterimol/B1: 2.6518	Sterimol/B2: 2.87307	Sterimol/B3: 4.0542
Sterimol/B4: 7.46129	Sterimol/L: 15.1453

Surface and Volume Properties
Accessible surface: 524.428	Positive charged surface: 284.584	Negative charged surface: 239.844	Volume: 268.125
Hydrophobic surface: 389.816	Hydrophilic surface: 134.612

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.