MMsINC Database Search


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MMsINC code: MMs03418922

Type: Neutral
Formula: C₁₆H₁₃ClN₂OS

SMILES:

Clc1ccc(cc1)C1SCc2n1c1cc(OC)ccc1n2

InChI:

InChI=1/C16H13ClN2OS/c1-20-12-6-7-13-14(8-12)19-15(18-13)9-21-16(19)10-2-4-11(17)5-3-10/h2-8,16H,9H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8685 kcal/mol

Physical Properties
Molecular Weight: 316.812 g/mol	logS: -5.07799	SlogP: 4.8539	Reactive groups: 0

Topological Properties
Globularity: 0.136306	Sterimol/B1: 3.53184	Sterimol/B2: 4.30434	Sterimol/B3: 4.77722
Sterimol/B4: 7.46912	Sterimol/L: 11.9156

Surface and Volume Properties
Accessible surface: 519.598	Positive charged surface: 289.355	Negative charged surface: 230.243	Volume: 282.375
Hydrophobic surface: 429.509	Hydrophilic surface: 90.089

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.