MMsINC Database Search


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MMsINC code: MMs00097498

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

S(CC(=O)Nc1cc(cc(c1)C)C)c1oc2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.182 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -6.5823	SlogP: 4.17544	Reactive groups: 0

Topological Properties
Globularity: 0.0135824	Sterimol/B1: 2.24876	Sterimol/B2: 2.57289	Sterimol/B3: 3.1336
Sterimol/B4: 6.84231	Sterimol/L: 18.8853

Surface and Volume Properties
Accessible surface: 580.189	Positive charged surface: 333.729	Negative charged surface: 246.46	Volume: 295.5
Hydrophobic surface: 456.478	Hydrophilic surface: 123.711

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.