MMsINC Database Search


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MMsINC code: MMs00732971

Type: Neutral
Formula: C₂₀H₁₇N₂S+

SMILES:

S(C(c1ccccc1)c1[nH+]c2c([nH]1)cccc2)c1ccccc1

InChI:

InChI=1/C20H16N2S/c1-3-9-15(10-4-1)19(23-16-11-5-2-6-12-16)20-21-17-13-7-8-14-18(17)22-20/h1-14,19H,(H,21,22)/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9692 kcal/mol

Physical Properties
Molecular Weight: 317.436 g/mol	logS: -6.16921	SlogP: 4.9592	Reactive groups: 0

Topological Properties
Globularity: 0.0869808	Sterimol/B1: 2.51549	Sterimol/B2: 3.3016	Sterimol/B3: 3.42862
Sterimol/B4: 8.61296	Sterimol/L: 15.9897

Surface and Volume Properties
Accessible surface: 572.043	Positive charged surface: 337.408	Negative charged surface: 234.636	Volume: 319.625
Hydrophobic surface: 495.201	Hydrophilic surface: 76.842

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

MMs00732972
CHEMBRIDGE-ZINC02879409