MMsINC Database Search


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MMsINC code: MMs02157615

Type: Neutral
Formula: C₁₈H₁₃Cl₂N₃O₂S

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)NC(=S)Nc1ccccc1

InChI:

InChI=1/C18H13Cl2N3O2S/c1-10-14(16(23-25-10)15-12(19)8-5-9-13(15)20)17(24)22-18(26)21-11-6-3-2-4-7-11/h2-9H,1H3,(H2,21,22,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.031 kcal/mol

Physical Properties
Molecular Weight: 406.293 g/mol	logS: -7.64186	SlogP: 5.08362	Reactive groups: 0

Topological Properties
Globularity: 0.110044	Sterimol/B1: 2.19939	Sterimol/B2: 4.22308	Sterimol/B3: 5.1297
Sterimol/B4: 10.3182	Sterimol/L: 14.8847

Surface and Volume Properties
Accessible surface: 617.46	Positive charged surface: 262.822	Negative charged surface: 354.638	Volume: 338.75
Hydrophobic surface: 512.483	Hydrophilic surface: 104.977

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

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Ions/Tautomers related molecules: no related molecules available.