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MMsINC code: MMs00781953

Type: Ionized
Formula: C₁₁H₁₄ClN₂OS+

SMILES:

Clc1cc2nc(SCC[NH+](C)C)oc2cc1

InChI:

InChI=1/C11H13ClN2OS/c1-14(2)5-6-16-11-13-9-7-8(12)3-4-10(9)15-11/h3-4,7H,5-6H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3793 kcal/mol

Physical Properties
Molecular Weight: 257.765 g/mol	logS: -4.24582	SlogP: 1.7178	Reactive groups: 0

Topological Properties
Globularity: 0.0265387	Sterimol/B1: 2.29808	Sterimol/B2: 3.70464	Sterimol/B3: 3.87802
Sterimol/B4: 4.12362	Sterimol/L: 16.5853

Surface and Volume Properties
Accessible surface: 489.062	Positive charged surface: 304.923	Negative charged surface: 184.139	Volume: 238.875
Hydrophobic surface: 348.131	Hydrophilic surface: 140.931

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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Parent related molecule:

MMs00781952
CHEMBRIDGE-ZINC04740831