MMsINC Database Search


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MMsINC code: MMs00398095

Type: Neutral
Formula: C₁₃H₁₅ClNS+

SMILES:

Clc1ccccc1C[NH2+]Cc1sc(cc1)C

InChI:

InChI=1/C13H14ClNS/c1-10-6-7-12(16-10)9-15-8-11-4-2-3-5-13(11)14/h2-7,15H,8-9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.9521 kcal/mol

Physical Properties
Molecular Weight: 252.789 g/mol	logS: -3.72324	SlogP: 3.50632	Reactive groups: 0

Topological Properties
Globularity: 0.0722851	Sterimol/B1: 2.70979	Sterimol/B2: 2.96739	Sterimol/B3: 3.89647
Sterimol/B4: 5.59021	Sterimol/L: 14.6177

Surface and Volume Properties
Accessible surface: 485.283	Positive charged surface: 266.043	Negative charged surface: 219.24	Volume: 245.875
Hydrophobic surface: 457.902	Hydrophilic surface: 27.381

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

MMs00398096
ASINEX-ZINC04897225