MMsINC Database Search


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MMsINC code: MMs01057010

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₃S₂

SMILES:

Clc1cc(C(=O)NCc2sccc2)c(NC(=O)C=2SCCOC=2C)cc1

InChI:

InChI=1/C18H17ClN2O3S2/c1-11-16(26-8-6-24-11)18(23)21-15-5-4-12(19)9-14(15)17(22)20-10-13-3-2-7-25-13/h2-5,7,9H,6,8,10H2,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6514 kcal/mol

Physical Properties
Molecular Weight: 408.93 g/mol	logS: -5.84782	SlogP: 4.5313	Reactive groups: 0

Topological Properties
Globularity: 0.0607275	Sterimol/B1: 2.38451	Sterimol/B2: 5.48676	Sterimol/B3: 5.6519
Sterimol/B4: 6.58407	Sterimol/L: 17.562

Surface and Volume Properties
Accessible surface: 649.034	Positive charged surface: 343.491	Negative charged surface: 305.543	Volume: 352.125
Hydrophobic surface: 557.333	Hydrophilic surface: 91.701

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.