MMsINC Database Search


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MMsINC code: MMs02433923

Type: Neutral
Formula: C₁₈H₁₅NO₂S

SMILES:

S1(=O)(=O)CC(Nc2c1cccc2)c1c2c(ccc1)cccc2

InChI:

InChI=1/C18H15NO2S/c20-22(21)12-17(19-16-10-3-4-11-18(16)22)15-9-5-7-13-6-1-2-8-14(13)15/h1-11,17,19H,12H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.625 kcal/mol

Physical Properties
Molecular Weight: 309.389 g/mol	logS: -5.11665	SlogP: 3.8758	Reactive groups: 0

Topological Properties
Globularity: 0.0677484	Sterimol/B1: 2.34593	Sterimol/B2: 3.29813	Sterimol/B3: 4.77411
Sterimol/B4: 6.4422	Sterimol/L: 15.0533

Surface and Volume Properties
Accessible surface: 510.399	Positive charged surface: 242.271	Negative charged surface: 258.189	Volume: 281.125
Hydrophobic surface: 436.646	Hydrophilic surface: 73.753

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.