MMsINC Database Search


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MMsINC code: MMs02260068

Type: Ionized
Formula: C₇H₁₀Cl₂NO₃S-

SMILES:

ClC(Cl)C(=O)NC(CCSC)C(=O)[O-]

InChI:

InChI=1/C7H11Cl2NO3S/c1-14-3-2-4(7(12)13)10-6(11)5(8)9/h4-5H,2-3H2,1H3,(H,10,11)(H,12,13)/p-1/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7037 kcal/mol

Physical Properties
Molecular Weight: 259.133 g/mol	logS: -2.62434	SlogP: 0.1978	Reactive groups: 0

Topological Properties
Globularity: 0.106791	Sterimol/B1: 3.04101	Sterimol/B2: 3.19679	Sterimol/B3: 4.65331
Sterimol/B4: 6.18538	Sterimol/L: 11.9168

Surface and Volume Properties
Accessible surface: 436.067	Positive charged surface: 157.789	Negative charged surface: 278.278	Volume: 206.125
Hydrophobic surface: 153.947	Hydrophilic surface: 282.12

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
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

search links for this molecule:

Parent related molecule:

MMs02260067
NCID-ZINC01608638