MMsINC Database Search


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MMsINC code: MMs01578018

Type: Neutral
Formula: C₁₇H₁₅ClN₂OS₂

SMILES:

Clc1ccccc1C(NC(=O)CSc1sc2c(n1)cccc2)C

InChI:

InChI=1/C17H15ClN2OS2/c1-11(12-6-2-3-7-13(12)18)19-16(21)10-22-17-20-14-8-4-5-9-15(14)23-17/h2-9,11H,10H2,1H3,(H,19,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.007 kcal/mol

Physical Properties
Molecular Weight: 362.905 g/mol	logS: -6.6951	SlogP: 5.0147	Reactive groups: 0

Topological Properties
Globularity: 0.0263212	Sterimol/B1: 2.31887	Sterimol/B2: 2.32194	Sterimol/B3: 4.82616
Sterimol/B4: 6.61297	Sterimol/L: 19.0728

Surface and Volume Properties
Accessible surface: 603.267	Positive charged surface: 280.169	Negative charged surface: 323.098	Volume: 320
Hydrophobic surface: 478.423	Hydrophilic surface: 124.844

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.