MMsINC Database Search


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MMsINC code: MMs02131526

Type: Neutral
Formula: C₁₄H₁₀Cl₂N₂OS

SMILES:

Clc1cc(N2C(SCC2=O)c2cccnc2)cc(Cl)c1

InChI:

InChI=1/C14H10Cl2N2OS/c15-10-4-11(16)6-12(5-10)18-13(19)8-20-14(18)9-2-1-3-17-7-9/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)=68.945 kcal/mol

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

Topological Properties
Globularity: 0.337491	Sterimol/B1: 2.82887	Sterimol/B2: 4.59059	Sterimol/B3: 4.78328
Sterimol/B4: 7.49355	Sterimol/L: 11.1006

Surface and Volume Properties
Accessible surface: 497.259	Positive charged surface: 220.138	Negative charged surface: 277.121	Volume: 268.375
Hydrophobic surface: 408.223	Hydrophilic surface: 89.036

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.