MMsINC Database Search


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MMsINC code: MMs00852843

Type: Neutral
Formula: C₁₆H₁₇N₃O₃S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C16H17N3O3S/c1-12(20)19-8-6-14-9-15(4-5-16(14)19)23(21,22)18-11-13-3-2-7-17-10-13/h2-5,7,9-10,18H,6,8,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.147 kcal/mol

Physical Properties
Molecular Weight: 331.396 g/mol	logS: -2.01995	SlogP: 1.73547	Reactive groups: 0

Topological Properties
Globularity: 0.107385	Sterimol/B1: 3.17927	Sterimol/B2: 3.49961	Sterimol/B3: 4.70384
Sterimol/B4: 6.36293	Sterimol/L: 17.02

Surface and Volume Properties
Accessible surface: 562.959	Positive charged surface: 354.343	Negative charged surface: 208.615	Volume: 300.75
Hydrophobic surface: 427.092	Hydrophilic surface: 135.867

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.