MMsINC Database Search


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MMsINC code: MMs00532382

Type: Neutral
Formula: C₁₂H₁₀ClN₃OS

SMILES:

Clc1ccc(nc1)NC(=O)CSc1ncccc1

InChI:

InChI=1/C12H10ClN3OS/c13-9-4-5-10(15-7-9)16-11(17)8-18-12-3-1-2-6-14-12/h1-7H,8H2,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5023 kcal/mol

Physical Properties
Molecular Weight: 279.751 g/mol	logS: -3.24324	SlogP: 2.8608	Reactive groups: 0

Topological Properties
Globularity: 0.00337592	Sterimol/B1: 2.25205	Sterimol/B2: 2.49742	Sterimol/B3: 3.16814
Sterimol/B4: 4.71293	Sterimol/L: 17.6627

Surface and Volume Properties
Accessible surface: 498.591	Positive charged surface: 279.765	Negative charged surface: 218.825	Volume: 242.25
Hydrophobic surface: 393.033	Hydrophilic surface: 105.558

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.