MMsINC Database Search


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MMsINC code: MMs02350362

Type: Neutral
Formula: C₈H₆Cl₂N₂S

SMILES:

Clc1cc2N(C)C(=S)Nc2cc1Cl

InChI:

InChI=1/C8H6Cl2N2S/c1-12-7-3-5(10)4(9)2-6(7)11-8(12)13/h2-3H,1H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7061 kcal/mol

Physical Properties
Molecular Weight: 233.122 g/mol	logS: -4.42272	SlogP: 3.14	Reactive groups: 0

Topological Properties
Globularity: 0.0165207	Sterimol/B1: 2.34263	Sterimol/B2: 2.51288	Sterimol/B3: 3.38525
Sterimol/B4: 5.40221	Sterimol/L: 12.1037

Surface and Volume Properties
Accessible surface: 385.377	Positive charged surface: 159.003	Negative charged surface: 226.373	Volume: 184
Hydrophobic surface: 280.626	Hydrophilic surface: 104.751

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.