MMsINC Database Search


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MMsINC code: MMs01462791

Type: Neutral
Formula: C₁₅H₁₇N₃O₂S

SMILES:

S(=O)(=O)(NNC(=C)c1ccncc1)c1cc(ccc1C)C

InChI:

InChI=1/C15H17N3O2S/c1-11-4-5-12(2)15(10-11)21(19,20)18-17-13(3)14-6-8-16-9-7-14/h4-10,17-18H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1546 kcal/mol

Physical Properties
Molecular Weight: 303.386 g/mol	logS: -2.90872	SlogP: 2.15224	Reactive groups: 1

Topological Properties
Globularity: 0.137075	Sterimol/B1: 2.24358	Sterimol/B2: 3.13104	Sterimol/B3: 4.94133
Sterimol/B4: 7.67188	Sterimol/L: 13.7819

Surface and Volume Properties
Accessible surface: 527.709	Positive charged surface: 302.28	Negative charged surface: 225.429	Volume: 285.75
Hydrophobic surface: 408.497	Hydrophilic surface: 119.212

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.