MMsINC Database Search


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MMsINC code: MMs00119364

Type: Neutral
Formula: C₁₆H₁₅N₃O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)CC#N)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C16H15N3O3S/c1-12(20)18-14-6-8-16(9-7-14)23(21,22)19-15-4-2-13(3-5-15)10-11-17/h2-9,19H,10H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5492 kcal/mol

Physical Properties
Molecular Weight: 329.38 g/mol	logS: -3.66857	SlogP: 2.51185	Reactive groups: 0

Topological Properties
Globularity: 0.10623	Sterimol/B1: 2.55065	Sterimol/B2: 3.81854	Sterimol/B3: 3.92174
Sterimol/B4: 8.17024	Sterimol/L: 16.7714

Surface and Volume Properties
Accessible surface: 559.043	Positive charged surface: 311.41	Negative charged surface: 247.633	Volume: 294.5
Hydrophobic surface: 349.05	Hydrophilic surface: 209.993

Pharmacophoric Properties
Hydrogen bond donors: 2	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.