MMsINC Database Search


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MMsINC code: MMs00416679

Type: Neutral
Formula: C₁₇H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1ccc(cc1)C(=O)NC1CC1

InChI:

InChI=1/C17H18N2O3S/c20-17(19-15-8-9-15)14-6-10-16(11-7-14)23(21,22)18-12-13-4-2-1-3-5-13/h1-7,10-11,15,18H,8-9,12H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.926 kcal/mol

Physical Properties
Molecular Weight: 330.408 g/mol	logS: -3.68927	SlogP: 2.3237	Reactive groups: 0

Topological Properties
Globularity: 0.0692726	Sterimol/B1: 2.50821	Sterimol/B2: 3.34494	Sterimol/B3: 4.29724
Sterimol/B4: 7.34374	Sterimol/L: 18.2553

Surface and Volume Properties
Accessible surface: 599.182	Positive charged surface: 320.89	Negative charged surface: 278.292	Volume: 308.5
Hydrophobic surface: 429.154	Hydrophilic surface: 170.028

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.