MMsINC Database Search


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MMsINC code: MMs02434407

Type: Ionized
Formula: C₁₉H₁₄NO₂S-

SMILES:

S(=O)([O-])CNc1c2c(c3c(c1)c1c(cc3)cccc1)cccc2

InChI:

InChI=1/C19H15NO2S/c21-23(22)12-20-19-11-18-14-6-2-1-5-13(14)9-10-16(18)15-7-3-4-8-17(15)19/h1-11,20H,12H2,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.131 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -6.76203	SlogP: 4.3947	Reactive groups: 0

Topological Properties
Globularity: 0.00633056	Sterimol/B1: 2.39485	Sterimol/B2: 2.66877	Sterimol/B3: 5.79343
Sterimol/B4: 7.39869	Sterimol/L: 14.2393

Surface and Volume Properties
Accessible surface: 530.916	Positive charged surface: 248.409	Negative charged surface: 253.18	Volume: 296.375
Hydrophobic surface: 447.109	Hydrophilic surface: 83.807

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs02434406
NCID-ZINC05053100