MMsINC Database Search


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MMsINC code: MMs02100845

Type: Neutral
Formula: C₁₅H₁₁ClN₂OS

SMILES:

Clc1ccc(Oc2nc(SC)nc3c2cccc3)cc1

InChI:

InChI=1/C15H11ClN2OS/c1-20-15-17-13-5-3-2-4-12(13)14(18-15)19-11-8-6-10(16)7-9-11/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6486 kcal/mol

Physical Properties
Molecular Weight: 302.785 g/mol	logS: -6.58582	SlogP: 4.7974	Reactive groups: 0

Topological Properties
Globularity: 0.0739557	Sterimol/B1: 2.75358	Sterimol/B2: 3.20473	Sterimol/B3: 3.84929
Sterimol/B4: 6.96863	Sterimol/L: 15.364

Surface and Volume Properties
Accessible surface: 502.884	Positive charged surface: 230.639	Negative charged surface: 267.323	Volume: 268.25
Hydrophobic surface: 419.87	Hydrophilic surface: 83.014

Pharmacophoric Properties
Hydrogen bond donors: 0	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.