MMsINC Database Search


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MMsINC code: MMs02327795

Type: Neutral
Formula: C₁₇H₁₃NO₂S

SMILES:

S1(=O)(=O)c2cc(ccc2Nc2c3c(ccc12)cccc3)C

InChI:

InChI=1/C17H13NO2S/c1-11-6-8-14-16(10-11)21(19,20)15-9-7-12-4-2-3-5-13(12)17(15)18-14/h2-10,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7726 kcal/mol

Physical Properties
Molecular Weight: 295.362 g/mol	logS: -5.67605	SlogP: 4.03802	Reactive groups: 0

Topological Properties
Globularity: 0.0195409	Sterimol/B1: 2.55471	Sterimol/B2: 3.95982	Sterimol/B3: 4.47218
Sterimol/B4: 5.10977	Sterimol/L: 15.0133

Surface and Volume Properties
Accessible surface: 488.855	Positive charged surface: 233.951	Negative charged surface: 245.402	Volume: 265.875
Hydrophobic surface: 414.532	Hydrophilic surface: 74.323

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.