MMsINC Database Search


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MMsINC code: MMs00635457

Type: Neutral
Formula: C₁₄H₁₂Cl₂N₂S

SMILES:

Clc1cccc(NC(=S)Nc2cc(Cl)ccc2)c1C

InChI:

InChI=1/C14H12Cl2N2S/c1-9-12(16)6-3-7-13(9)18-14(19)17-11-5-2-4-10(15)8-11/h2-8H,1H3,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.523 kcal/mol

Physical Properties
Molecular Weight: 311.236 g/mol	logS: -6.09774	SlogP: 5.11072	Reactive groups: 0

Topological Properties
Globularity: 0.0819151	Sterimol/B1: 2.1748	Sterimol/B2: 3.9291	Sterimol/B3: 3.99943
Sterimol/B4: 6.49437	Sterimol/L: 15.3341

Surface and Volume Properties
Accessible surface: 511.971	Positive charged surface: 218.301	Negative charged surface: 293.67	Volume: 268.75
Hydrophobic surface: 438.127	Hydrophilic surface: 73.844

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.