MMsINC Database Search


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MMsINC code: MMs00973023

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

S(Cc1cc(ccc1)C)c1[nH]c2cc(ccc2n1)C(OC)=O

InChI:

InChI=1/C17H16N2O2S/c1-11-4-3-5-12(8-11)10-22-17-18-14-7-6-13(16(20)21-2)9-15(14)19-17/h3-9H,10H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2572 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -6.05127	SlogP: 4.21662	Reactive groups: 0

Topological Properties
Globularity: 0.0393096	Sterimol/B1: 2.32339	Sterimol/B2: 3.88819	Sterimol/B3: 4.0259
Sterimol/B4: 6.07723	Sterimol/L: 19.6208

Surface and Volume Properties
Accessible surface: 582.014	Positive charged surface: 363.362	Negative charged surface: 218.652	Volume: 295.75
Hydrophobic surface: 454.04	Hydrophilic surface: 127.974

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.