MMsINC Database Search


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MMsINC code: MMs00728050

Type: Ionized
Formula: C₁₆H₁₀ClN₂O₃S-

SMILES:

Clc1ccc(cc1)-c1nc(sc1)Nc1cc(O)c(cc1)C(=O)[O-]

InChI:

InChI=1/C16H11ClN2O3S/c17-10-3-1-9(2-4-10)13-8-23-16(19-13)18-11-5-6-12(15(21)22)14(20)7-11/h1-8,20H,(H,18,19)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2236 kcal/mol

Physical Properties
Molecular Weight: 345.786 g/mol	logS: -5.47394	SlogP: 3.2762	Reactive groups: 0

Topological Properties
Globularity: 0.00880935	Sterimol/B1: 2.51564	Sterimol/B2: 2.92836	Sterimol/B3: 3.14505
Sterimol/B4: 5.13398	Sterimol/L: 19.3979

Surface and Volume Properties
Accessible surface: 538.725	Positive charged surface: 219.378	Negative charged surface: 319.347	Volume: 289.375
Hydrophobic surface: 388.894	Hydrophilic surface: 149.831

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

MMs00728049
CHEMBRIDGE-ZINC02859320