MMsINC Database Search


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MMsINC code: MMs02131533

Type: Neutral
Formula: C₁₄H₁₀Cl₂N₂OS

SMILES:

Clc1cc(Cl)ccc1N1C(SCC1=O)c1cccnc1

InChI:

InChI=1/C14H10Cl2N2OS/c15-10-3-4-12(11(16)6-10)18-13(19)8-20-14(18)9-2-1-5-17-7-9/h1-7,14H,8H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5736 kcal/mol

Physical Properties
Molecular Weight: 325.219 g/mol	logS: -4.48077	SlogP: 4.2625	Reactive groups: 0

Topological Properties
Globularity: 0.347516	Sterimol/B1: 3.75385	Sterimol/B2: 4.40007	Sterimol/B3: 5.93418
Sterimol/B4: 6.2236	Sterimol/L: 10.3807

Surface and Volume Properties
Accessible surface: 485.211	Positive charged surface: 214.705	Negative charged surface: 270.506	Volume: 272
Hydrophobic surface: 396.691	Hydrophilic surface: 88.52

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

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Ions/Tautomers related molecules: no related molecules available.