MMsINC Database Search


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MMsINC code: MMs03074469

Type: Neutral
Formula: C₁₉H₂₃ClN₂S₂

SMILES:

Clc1ccc(SCCNC(=S)Nc2ccc(cc2)CCCC)cc1

InChI:

InChI=1/C19H23ClN2S2/c1-2-3-4-15-5-9-17(10-6-15)22-19(23)21-13-14-24-18-11-7-16(20)8-12-18/h5-12H,2-4,13-14H2,1H3,(H2,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7425 kcal/mol

Physical Properties
Molecular Weight: 378.992 g/mol	logS: -8.21444	SlogP: 5.76127	Reactive groups: 0

Topological Properties
Globularity: 0.0207378	Sterimol/B1: 2.43677	Sterimol/B2: 3.58205	Sterimol/B3: 4.43681
Sterimol/B4: 4.83726	Sterimol/L: 24.3033

Surface and Volume Properties
Accessible surface: 688.489	Positive charged surface: 383.614	Negative charged surface: 304.875	Volume: 365
Hydrophobic surface: 539.754	Hydrophilic surface: 148.735

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.