MMsINC Database Search


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MMsINC code: MMs00981170

Type: Neutral
Formula: C₁₆H₁₅N₃O₂S

SMILES:

S(=O)(=O)(n1nc(cc1N)-c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C16H15N3O2S/c1-12-7-9-14(10-8-12)22(20,21)19-16(17)11-15(18-19)13-5-3-2-4-6-13/h2-11H,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.076 kcal/mol

Physical Properties
Molecular Weight: 313.381 g/mol	logS: -4.66312	SlogP: 2.67772	Reactive groups: 0

Topological Properties
Globularity: 0.0977673	Sterimol/B1: 2.44858	Sterimol/B2: 2.62486	Sterimol/B3: 6.15426
Sterimol/B4: 7.02982	Sterimol/L: 15.9183

Surface and Volume Properties
Accessible surface: 546.986	Positive charged surface: 275.237	Negative charged surface: 271.749	Volume: 287.5
Hydrophobic surface: 429.786	Hydrophilic surface: 117.2

Pharmacophoric Properties
Hydrogen bond donors: 1	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.