MMsINC Database Search


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MMsINC code: MMs00587730

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₃S

SMILES:

Clc1cc(NC(=O)CSc2oc3c(n2)cccc3)c(OC)cc1

InChI:

InChI=1/C16H13ClN2O3S/c1-21-13-7-6-10(17)8-12(13)18-15(20)9-23-16-19-11-4-2-3-5-14(11)22-16/h2-8H,9H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6106 kcal/mol

Physical Properties
Molecular Weight: 348.81 g/mol	logS: -6.41913	SlogP: 4.2206	Reactive groups: 0

Topological Properties
Globularity: 0.0094547	Sterimol/B1: 2.40789	Sterimol/B2: 2.49888	Sterimol/B3: 2.9817
Sterimol/B4: 8.61163	Sterimol/L: 18.4429

Surface and Volume Properties
Accessible surface: 586.16	Positive charged surface: 319.57	Negative charged surface: 266.59	Volume: 300.25
Hydrophobic surface: 457.138	Hydrophilic surface: 129.022

Pharmacophoric Properties
Hydrogen bond donors: 1	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.