MMsINC Database Search


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MMsINC code: MMs02103100

Type: Neutral
Formula: C₁₂H₁₄ClN₂S+

SMILES:

Clc1sc(cn1)C[NH+](Cc1ccccc1)C

InChI:

InChI=1/C12H13ClN2S/c1-15(8-10-5-3-2-4-6-10)9-11-7-14-12(13)16-11/h2-7H,8-9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2166 kcal/mol

Physical Properties
Molecular Weight: 253.777 g/mol	logS: -3.35842	SlogP: 2.5442	Reactive groups: 0

Topological Properties
Globularity: 0.0967516	Sterimol/B1: 2.52802	Sterimol/B2: 2.72804	Sterimol/B3: 4.50233
Sterimol/B4: 5.35468	Sterimol/L: 15.4732

Surface and Volume Properties
Accessible surface: 473.769	Positive charged surface: 261.356	Negative charged surface: 212.413	Volume: 240.875
Hydrophobic surface: 413.921	Hydrophilic surface: 59.848

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs02103101
KEYORGANICS-ZINC01395990