MMsINC Database Search


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MMsINC code: MMs00670917

Type: Neutral
Formula: C₁₆H₁₁ClN₂OS₂

SMILES:

Clc1ccc(cc1)\C=C/1\SC(=S)N(Cc2cccnc2)C\1=O

InChI:

InChI=1/C16H11ClN2OS2/c17-13-5-3-11(4-6-13)8-14-15(20)19(16(21)22-14)10-12-2-1-7-18-9-12/h1-9H,10H2/b14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7948 kcal/mol

Physical Properties
Molecular Weight: 346.862 g/mol	logS: -5.482	SlogP: 4.4028	Reactive groups: 0

Topological Properties
Globularity: 0.0739844	Sterimol/B1: 2.23519	Sterimol/B2: 4.19259	Sterimol/B3: 5.32276
Sterimol/B4: 5.32325	Sterimol/L: 16.6137

Surface and Volume Properties
Accessible surface: 545.383	Positive charged surface: 250.108	Negative charged surface: 295.276	Volume: 299.625
Hydrophobic surface: 403.393	Hydrophilic surface: 141.99

Pharmacophoric Properties
Hydrogen bond donors: 0	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.