MMsINC Database Search


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MMsINC code: MMs00923302

Type: Neutral
Formula: C₁₆H₁₆N₄O₂S

SMILES:

S1CC(=O)N(c2cc(NC(=O)Nc3nccc(c3)C)ccc12)C

InChI:

InChI=1/C16H16N4O2S/c1-10-5-6-17-14(7-10)19-16(22)18-11-3-4-13-12(8-11)20(2)15(21)9-23-13/h3-8H,9H2,1-2H3,(H2,17,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.262 kcal/mol

Physical Properties
Molecular Weight: 328.396 g/mol	logS: -4.04543	SlogP: 3.10252	Reactive groups: 0

Topological Properties
Globularity: 0.0213529	Sterimol/B1: 3.05465	Sterimol/B2: 3.26756	Sterimol/B3: 3.27453
Sterimol/B4: 5.35011	Sterimol/L: 17.9628

Surface and Volume Properties
Accessible surface: 562.873	Positive charged surface: 377.777	Negative charged surface: 185.096	Volume: 298.375
Hydrophobic surface: 404.539	Hydrophilic surface: 158.334

Pharmacophoric Properties
Hydrogen bond donors: 2	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.