MMsINC Database Search


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MMsINC code: MMs00363977

Type: Neutral
Formula: C₁₆H₁₀ClN₃O₄S

SMILES:

Clc1ccccc1\N=C\1/S\C(=C/c2cc([N+](=O)[O-])c(O)cc2)\C(=O)N/1

InChI:

InChI=1/C16H10ClN3O4S/c17-10-3-1-2-4-11(10)18-16-19-15(22)14(25-16)8-9-5-6-13(21)12(7-9)20(23)24/h1-8,21H,(H,18,19,22)/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.353 kcal/mol

Physical Properties
Molecular Weight: 375.792 g/mol	logS: -6.17186	SlogP: 3.8454	Reactive groups: 0

Topological Properties
Globularity: 0.0598212	Sterimol/B1: 2.48983	Sterimol/B2: 3.8153	Sterimol/B3: 5.01637
Sterimol/B4: 6.26461	Sterimol/L: 17.0221

Surface and Volume Properties
Accessible surface: 566.362	Positive charged surface: 244.364	Negative charged surface: 321.998	Volume: 299.25
Hydrophobic surface: 349.458	Hydrophilic surface: 216.904

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.