MMsINC Database Search


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MMsINC code: MMs02602151

Type: Neutral
Formula: C₁₇H₁₆N₂O₃S

SMILES:

S(Oc1n(nc(c1)C)-c1ccccc1)(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C17H16N2O3S/c1-13-8-10-16(11-9-13)23(20,21)22-17-12-14(2)18-19(17)15-6-4-3-5-7-15/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.335 kcal/mol

Physical Properties
Molecular Weight: 328.392 g/mol	logS: -4.73469	SlogP: 3.25684	Reactive groups: 0

Topological Properties
Globularity: 0.211123	Sterimol/B1: 2.53804	Sterimol/B2: 3.87116	Sterimol/B3: 6.03739
Sterimol/B4: 6.30258	Sterimol/L: 13.434

Surface and Volume Properties
Accessible surface: 491.822	Positive charged surface: 272.178	Negative charged surface: 219.644	Volume: 295.25
Hydrophobic surface: 412.609	Hydrophilic surface: 79.213

Pharmacophoric Properties
Hydrogen bond donors: 0	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.