MMsINC Database Search


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MMsINC code: MMs00536889

Type: Neutral
Formula: C₁₅H₁₁ClN₂O₂S

SMILES:

Clc1ccc(NC(=O)CSc2oc3c(n2)cccc3)cc1

InChI:

InChI=1/C15H11ClN2O2S/c16-10-5-7-11(8-6-10)17-14(19)9-21-15-18-12-3-1-2-4-13(12)20-15/h1-8H,9H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2135 kcal/mol

Physical Properties
Molecular Weight: 318.784 g/mol	logS: -6.36875	SlogP: 4.212	Reactive groups: 0

Topological Properties
Globularity: 0.00816424	Sterimol/B1: 2.44821	Sterimol/B2: 2.6704	Sterimol/B3: 3.69953
Sterimol/B4: 3.9644	Sterimol/L: 19.7312

Surface and Volume Properties
Accessible surface: 555.658	Positive charged surface: 264.43	Negative charged surface: 291.229	Volume: 274.5
Hydrophobic surface: 427.976	Hydrophilic surface: 127.682

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