MMsINC Database Search


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MMsINC code: MMs01724864

Type: Neutral
Formula: C₁₆H₁₅ClN₂OS

SMILES:

Clc1ccccc1C1=NCC(=O)N(c2sc(cc12)CC)C

InChI:

InChI=1/C16H15ClN2OS/c1-3-10-8-12-15(11-6-4-5-7-13(11)17)18-9-14(20)19(2)16(12)21-10/h4-8H,3,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.689 kcal/mol

Physical Properties
Molecular Weight: 318.828 g/mol	logS: -5.01186	SlogP: 3.77767	Reactive groups: 0

Topological Properties
Globularity: 0.148005	Sterimol/B1: 2.48531	Sterimol/B2: 3.67747	Sterimol/B3: 3.81161
Sterimol/B4: 9.84427	Sterimol/L: 12.0905

Surface and Volume Properties
Accessible surface: 518.206	Positive charged surface: 307.112	Negative charged surface: 211.094	Volume: 287.125
Hydrophobic surface: 449.631	Hydrophilic surface: 68.575

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.