MMsINC Database Search


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MMsINC code: MMs03264552

Type: Neutral
Formula: C₁₇H₁₈Cl₂N₂OS

SMILES:

Clc1cc(ccc1Cl)CSC(=O)Nc1cccnc1CCCC

InChI:

InChI=1/C17H18Cl2N2OS/c1-2-3-5-15-16(6-4-9-20-15)21-17(22)23-11-12-7-8-13(18)14(19)10-12/h4,6-10H,2-3,5,11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4964 kcal/mol

Physical Properties
Molecular Weight: 369.316 g/mol	logS: -6.15875	SlogP: 6.46267	Reactive groups: 0

Topological Properties
Globularity: 0.0608052	Sterimol/B1: 2.50919	Sterimol/B2: 3.87202	Sterimol/B3: 4.4649
Sterimol/B4: 9.67762	Sterimol/L: 17.2875

Surface and Volume Properties
Accessible surface: 639.487	Positive charged surface: 335.7	Negative charged surface: 303.787	Volume: 330.5
Hydrophobic surface: 539.265	Hydrophilic surface: 100.222

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.