MMsINC Database Search


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MMsINC code: MMs01420513

Type: Neutral
Formula: C₁₆H₁₇N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc2n[nH]cc2cc1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C16H17N3O2S/c1-11(2)12-4-7-15(8-5-12)22(20,21)19-14-6-3-13-10-17-18-16(13)9-14/h3-11,19H,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4664 kcal/mol

Physical Properties
Molecular Weight: 315.397 g/mol	logS: -4.8338	SlogP: 3.4871	Reactive groups: 0

Topological Properties
Globularity: 0.140591	Sterimol/B1: 2.97188	Sterimol/B2: 4.12489	Sterimol/B3: 4.74019
Sterimol/B4: 6.94339	Sterimol/L: 13.5035

Surface and Volume Properties
Accessible surface: 538.721	Positive charged surface: 303.488	Negative charged surface: 229.658	Volume: 289.25
Hydrophobic surface: 320.904	Hydrophilic surface: 217.817

Pharmacophoric Properties
Hydrogen bond donors: 3	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.