MMsINC Database Search


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MMsINC code: MMs01397774

Type: Neutral
Formula: C₁₈H₁₄Cl₃N₃S

SMILES:

Clc1ccccc1-c1nnc(SCc2ccc(Cl)cc2Cl)n1CC=C

InChI:

InChI=1/C18H14Cl3N3S/c1-2-9-24-17(14-5-3-4-6-15(14)20)22-23-18(24)25-11-12-7-8-13(19)10-16(12)21/h2-8,10H,1,9,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1273 kcal/mol

Physical Properties
Molecular Weight: 410.756 g/mol	logS: -8.65319	SlogP: 6.9164	Reactive groups: 0

Topological Properties
Globularity: 0.0773875	Sterimol/B1: 2.18609	Sterimol/B2: 4.25835	Sterimol/B3: 4.73899
Sterimol/B4: 7.24913	Sterimol/L: 19.3613

Surface and Volume Properties
Accessible surface: 637.571	Positive charged surface: 250.926	Negative charged surface: 386.645	Volume: 353.5
Hydrophobic surface: 524.377	Hydrophilic surface: 113.194

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.