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MMsINC code: MMs01937132

Type: Neutral
Formula: C₁₈H₁₈N₂O₂S

SMILES:

S(CCC(Nc1c2c(nc3c1cccc3)cccc2)C(O)=O)C

InChI:

InChI=1/C18H18N2O2S/c1-23-11-10-16(18(21)22)20-17-12-6-2-4-8-14(12)19-15-9-5-3-7-13(15)17/h2-9,16H,10-11H2,1H3,(H,19,20)(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.531 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -4.80605	SlogP: 4.0062	Reactive groups: 0

Topological Properties
Globularity: 0.117594	Sterimol/B1: 2.40897	Sterimol/B2: 4.57106	Sterimol/B3: 5.76459
Sterimol/B4: 6.69244	Sterimol/L: 15.5465

Surface and Volume Properties
Accessible surface: 550.617	Positive charged surface: 308.468	Negative charged surface: 234.945	Volume: 306
Hydrophobic surface: 399.442	Hydrophilic surface: 151.175

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs01937133
IBS-ZINC05298452