MMsINC Database Search


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MMsINC code: MMs00896147

Type: Neutral
Formula: C₁₆H₁₇ClN₂OS

SMILES:

Clc1ccc(cc1)CSCCC(=O)NCc1cccnc1

InChI:

InChI=1/C16H17ClN2OS/c17-15-5-3-13(4-6-15)12-21-9-7-16(20)19-11-14-2-1-8-18-10-14/h1-6,8,10H,7,9,11-12H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1708 kcal/mol

Physical Properties
Molecular Weight: 320.844 g/mol	logS: -3.64886	SlogP: 4.2075	Reactive groups: 0

Topological Properties
Globularity: 0.0400686	Sterimol/B1: 2.61682	Sterimol/B2: 3.19441	Sterimol/B3: 4.29999
Sterimol/B4: 4.92147	Sterimol/L: 20.8565

Surface and Volume Properties
Accessible surface: 600.525	Positive charged surface: 358.532	Negative charged surface: 241.993	Volume: 299.25
Hydrophobic surface: 498.782	Hydrophilic surface: 101.743

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.