MMsINC Database Search


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MMsINC code: MMs01146054

Type: Neutral
Formula: C₁₇H₁₅Cl₂NOS

SMILES:

Clc1cc(Cl)ccc1C1SCCN1C(=O)c1ccc(cc1)C

InChI:

InChI=1/C17H15Cl2NOS/c1-11-2-4-12(5-3-11)16(21)20-8-9-22-17(20)14-7-6-13(18)10-15(14)19/h2-7,10,17H,8-9H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9399 kcal/mol

Physical Properties
Molecular Weight: 352.285 g/mol	logS: -6.15687	SlogP: 5.28512	Reactive groups: 0

Topological Properties
Globularity: 0.23829	Sterimol/B1: 3.04761	Sterimol/B2: 4.44087	Sterimol/B3: 4.56031
Sterimol/B4: 7.62291	Sterimol/L: 13.2227

Surface and Volume Properties
Accessible surface: 514.963	Positive charged surface: 253.11	Negative charged surface: 261.853	Volume: 307.125
Hydrophobic surface: 444.675	Hydrophilic surface: 70.288

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.