MMsINC Database Search


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MMsINC code: MMs00096576

Type: Neutral
Formula: C₁₄H₁₃N₂S+

SMILES:

Sc1[nH+]c2c(n1Cc1ccccc1)cccc2

InChI:

InChI=1/C14H12N2S/c17-14-15-12-8-4-5-9-13(12)16(14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2175 kcal/mol

Physical Properties
Molecular Weight: 241.338 g/mol	logS: -5.06182	SlogP: 3.0588	Reactive groups: 0

Topological Properties
Globularity: 0.142606	Sterimol/B1: 2.53944	Sterimol/B2: 3.05246	Sterimol/B3: 4.71318
Sterimol/B4: 6.23206	Sterimol/L: 13.3142

Surface and Volume Properties
Accessible surface: 451.647	Positive charged surface: 253.174	Negative charged surface: 198.473	Volume: 240.125
Hydrophobic surface: 349.827	Hydrophilic surface: 101.82

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

MMs00096577
ASINEX-ZINC00238958