MMsINC Database Search


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MMsINC code: MMs00829073

Type: Neutral
Formula: C₁₄H₁₀ClN₃O₂S

SMILES:

Clc1cc2nc(SCC(=O)Nc3ncccc3)oc2cc1

InChI:

InChI=1/C14H10ClN3O2S/c15-9-4-5-11-10(7-9)17-14(20-11)21-8-13(19)18-12-3-1-2-6-16-12/h1-7H,8H2,(H,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8047 kcal/mol

Physical Properties
Molecular Weight: 319.772 g/mol	logS: -5.42187	SlogP: 3.607	Reactive groups: 0

Topological Properties
Globularity: 0.00243302	Sterimol/B1: 2.18966	Sterimol/B2: 2.55979	Sterimol/B3: 2.93719
Sterimol/B4: 4.87844	Sterimol/L: 19.6665

Surface and Volume Properties
Accessible surface: 543.804	Positive charged surface: 279.99	Negative charged surface: 263.815	Volume: 268.5
Hydrophobic surface: 401.811	Hydrophilic surface: 141.993

Pharmacophoric Properties
Hydrogen bond donors: 1	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.