MMsINC Database Search


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MMsINC code: MMs01843030

Type: Neutral
Formula: C₁₇H₁₃Cl₂NOS

SMILES:

Clc1cc2c(NC(=O)C(SCCCl)=C2c2ccccc2)cc1

InChI:

InChI=1/C17H13Cl2NOS/c18-8-9-22-16-15(11-4-2-1-3-5-11)13-10-12(19)6-7-14(13)20-17(16)21/h1-7,10H,8-9H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9354 kcal/mol

Physical Properties
Molecular Weight: 350.269 g/mol	logS: -6.54968	SlogP: 4.84079	Reactive groups: 1

Topological Properties
Globularity: 0.123503	Sterimol/B1: 2.46421	Sterimol/B2: 3.73771	Sterimol/B3: 3.93004
Sterimol/B4: 8.96901	Sterimol/L: 14.2324

Surface and Volume Properties
Accessible surface: 556.803	Positive charged surface: 258.28	Negative charged surface: 298.523	Volume: 306
Hydrophobic surface: 406.355	Hydrophilic surface: 150.448

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.