MMsINC Database Search


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MMsINC code: MMs00103105

Type: Neutral
Formula: C₁₆H₁₇N₃O₂S

SMILES:

S(CC(=O)N1CCCc2c1cccc2)C=1NC(=O)C=C(N=1)C

InChI:

InChI=1/C16H17N3O2S/c1-11-9-14(20)18-16(17-11)22-10-15(21)19-8-4-6-12-5-2-3-7-13(12)19/h2-3,5,7,9H,4,6,8,10H2,1H3,(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1328 kcal/mol

Physical Properties
Molecular Weight: 315.397 g/mol	logS: -4.29668	SlogP: 2.08857	Reactive groups: 0

Topological Properties
Globularity: 0.018269	Sterimol/B1: 2.56777	Sterimol/B2: 2.60793	Sterimol/B3: 3.40727
Sterimol/B4: 6.77418	Sterimol/L: 16.6608

Surface and Volume Properties
Accessible surface: 547.825	Positive charged surface: 333.748	Negative charged surface: 214.077	Volume: 290
Hydrophobic surface: 401.276	Hydrophilic surface: 146.549

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.