MMsINC Database Search


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MMsINC code: MMs02158619

Type: Neutral
Formula: C₁₇H₁₇ClN₂S₂

SMILES:

Clc1ccc(cc1)C1N(CCc2sccc12)C(=S)NCC=C

InChI:

InChI=1/C17H17ClN2S2/c1-2-9-19-17(21)20-10-7-15-14(8-11-22-15)16(20)12-3-5-13(18)6-4-12/h2-6,8,11,16H,1,7,9-10H2,(H,19,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2138 kcal/mol

Physical Properties
Molecular Weight: 348.922 g/mol	logS: -5.70878	SlogP: 4.50497	Reactive groups: 0

Topological Properties
Globularity: 0.270958	Sterimol/B1: 4.42635	Sterimol/B2: 5.05766	Sterimol/B3: 5.45857
Sterimol/B4: 6.83248	Sterimol/L: 13.3636

Surface and Volume Properties
Accessible surface: 576.631	Positive charged surface: 266.053	Negative charged surface: 310.577	Volume: 318.125
Hydrophobic surface: 462.058	Hydrophilic surface: 114.573

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

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Ions/Tautomers related molecules: no related molecules available.