MMsINC Database Search


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MMsINC code: MMs00055653

Type: Neutral
Formula: C₁₀H₁₃ClNS+

SMILES:

Clc1ccccc1C1[NH2+]CCSC1

InChI:

InChI=1/C10H12ClNS/c11-9-4-2-1-3-8(9)10-7-13-6-5-12-10/h1-4,10,12H,5-7H2/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6259 kcal/mol

Physical Properties
Molecular Weight: 214.74 g/mol	logS: -2.976	SlogP: 1.7868	Reactive groups: 0

Topological Properties
Globularity: 0.0844368	Sterimol/B1: 2.36341	Sterimol/B2: 2.4642	Sterimol/B3: 3.77142
Sterimol/B4: 5.84731	Sterimol/L: 12.3621

Surface and Volume Properties
Accessible surface: 396.209	Positive charged surface: 231.282	Negative charged surface: 164.927	Volume: 201.125
Hydrophobic surface: 321.636	Hydrophilic surface: 74.573

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

MMs00055654
APOLLO-ZINC02585757