MMsINC Database Search


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MMsINC code: MMs02092598

Type: Neutral
Formula: C₁₆H₁₅N₃O₃S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.5965 kcal/mol

Physical Properties
Molecular Weight: 329.38 g/mol	logS: -4.36146	SlogP: 2.57147	Reactive groups: 0

Topological Properties
Globularity: 0.0908565	Sterimol/B1: 2.27456	Sterimol/B2: 3.51608	Sterimol/B3: 4.47561
Sterimol/B4: 8.15673	Sterimol/L: 16.7505

Surface and Volume Properties
Accessible surface: 568.16	Positive charged surface: 307.699	Negative charged surface: 260.461	Volume: 295.125
Hydrophobic surface: 373.791	Hydrophilic surface: 194.369

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.