MMsINC Database Search


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MMsINC code: MMs02047663

Type: Neutral
Formula: C₁₆H₁₇N₃O₂S

SMILES:

s1cccc1CNC(=O)NC1CC(=O)N(C1)c1ccccc1

InChI:

InChI=1/C16H17N3O2S/c20-15-9-12(11-19(15)13-5-2-1-3-6-13)18-16(21)17-10-14-7-4-8-22-14/h1-8,12H,9-11H2,(H2,17,18,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5301 kcal/mol

Physical Properties
Molecular Weight: 315.397 g/mol	logS: -3.1001	SlogP: 2.6192	Reactive groups: 1

Topological Properties
Globularity: 0.0809823	Sterimol/B1: 2.22167	Sterimol/B2: 3.59777	Sterimol/B3: 3.95771
Sterimol/B4: 7.01461	Sterimol/L: 16.674

Surface and Volume Properties
Accessible surface: 572.993	Positive charged surface: 320.774	Negative charged surface: 252.219	Volume: 292.875
Hydrophobic surface: 469.258	Hydrophilic surface: 103.735

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.