MMsINC Database Search


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MMsINC code: MMs00613588

Type: Neutral
Formula: C₁₆H₁₃ClN₂OS

SMILES:

Clc1sc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCC

InChI:

InChI=1/C16H13ClN2OS/c1-2-18-16(20)11-9-13(14-7-8-15(17)21-14)19-12-6-4-3-5-10(11)12/h3-9H,2H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2723 kcal/mol

Physical Properties
Molecular Weight: 316.812 g/mol	logS: -5.51004	SlogP: 4.3664	Reactive groups: 0

Topological Properties
Globularity: 0.0102561	Sterimol/B1: 2.42514	Sterimol/B2: 2.54397	Sterimol/B3: 4.9199
Sterimol/B4: 9.34589	Sterimol/L: 14.0422

Surface and Volume Properties
Accessible surface: 548.506	Positive charged surface: 261.082	Negative charged surface: 281.466	Volume: 285.875
Hydrophobic surface: 470.087	Hydrophilic surface: 78.419

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.