MMsINC Database Search


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MMsINC code: MMs00909260

Type: Neutral
Formula: C₁₈H₂₁ClN₂OS

SMILES:

Clc1ccc(cc1)CCNC(=O)CCSCCc1ncccc1

InChI:

InChI=1/C18H21ClN2OS/c19-16-6-4-15(5-7-16)8-12-21-18(22)10-14-23-13-9-17-3-1-2-11-20-17/h1-7,11H,8-10,12-14H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5071 kcal/mol

Physical Properties
Molecular Weight: 348.898 g/mol	logS: -3.92472	SlogP: 3.75964	Reactive groups: 0

Topological Properties
Globularity: 0.0285697	Sterimol/B1: 2.95391	Sterimol/B2: 3.91131	Sterimol/B3: 4.12717
Sterimol/B4: 4.5361	Sterimol/L: 22.686

Surface and Volume Properties
Accessible surface: 663.187	Positive charged surface: 397.646	Negative charged surface: 265.541	Volume: 341
Hydrophobic surface: 576.908	Hydrophilic surface: 86.279

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.