MMsINC Database Search


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MMsINC code: MMs01702671

Type: Neutral
Formula: C₁₈H₁₇ClN₂OS₂

SMILES:

Clc1ccc(SCC(=O)N(C(C)c2sc3c(n2)cccc3)C)cc1

InChI:

InChI=1/C18H17ClN2OS2/c1-12(18-20-15-5-3-4-6-16(15)24-18)21(2)17(22)11-23-14-9-7-13(19)8-10-14/h3-10,12H,11H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3512 kcal/mol

Physical Properties
Molecular Weight: 376.932 g/mol	logS: -5.81919	SlogP: 5.3569	Reactive groups: 0

Topological Properties
Globularity: 0.0875067	Sterimol/B1: 2.20027	Sterimol/B2: 3.92386	Sterimol/B3: 4.05462
Sterimol/B4: 7.63816	Sterimol/L: 18.8382

Surface and Volume Properties
Accessible surface: 625.135	Positive charged surface: 304.084	Negative charged surface: 321.051	Volume: 338.25
Hydrophobic surface: 521.552	Hydrophilic surface: 103.583

Pharmacophoric Properties
Hydrogen bond donors: 0	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.