MMsINC Database Search


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MMsINC code: MMs01750984

Type: Neutral
Formula: C₁₆H₁₇N₃O₂S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)-c1nc2n(c1)C=CC(=C2)C

InChI:

InChI=1/C16H17N3O2S/c1-12-7-8-19-11-15(17-16(19)9-12)13-5-4-6-14(10-13)22(20,21)18(2)3/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4446 kcal/mol

Physical Properties
Molecular Weight: 315.397 g/mol	logS: -3.25486	SlogP: 2.688	Reactive groups: 0

Topological Properties
Globularity: 0.0333546	Sterimol/B1: 2.99223	Sterimol/B2: 3.22505	Sterimol/B3: 3.7426
Sterimol/B4: 7.27151	Sterimol/L: 16.4203

Surface and Volume Properties
Accessible surface: 552.459	Positive charged surface: 336.852	Negative charged surface: 215.607	Volume: 294.25
Hydrophobic surface: 467.745	Hydrophilic surface: 84.714

Pharmacophoric Properties
Hydrogen bond donors: 0	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.