MMsINC Database Search


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MMsINC code: MMs02250696

Type: Ionized
Formula: C₁₀H₈ClN₂O₂S-

SMILES:

Clc1cc2nc(SC(C(=O)[O-])C)[nH]c2cc1

InChI:

InChI=1/C10H9ClN2O2S/c1-5(9(14)15)16-10-12-7-3-2-6(11)4-8(7)13-10/h2-5H,1H3,(H,12,13)(H,14,15)/p-1/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5717 kcal/mol

Physical Properties
Molecular Weight: 255.705 g/mol	logS: -4.74551	SlogP: 1.4468	Reactive groups: 0

Topological Properties
Globularity: 0.0534861	Sterimol/B1: 2.35166	Sterimol/B2: 3.38075	Sterimol/B3: 4.74767
Sterimol/B4: 4.92134	Sterimol/L: 13.953

Surface and Volume Properties
Accessible surface: 435.788	Positive charged surface: 185.073	Negative charged surface: 250.715	Volume: 211.875
Hydrophobic surface: 256.575	Hydrophilic surface: 179.213

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02250695
NCID-ZINC01596752