MMsINC Database Search


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MMsINC code: MMs02215622

Type: Neutral
Formula: C₁₇H₁₄ClN₃OS

SMILES:

Clc1cc(nc2c1ccc(OC)c2)NC(=S)Nc1ccccc1

InChI:

InChI=1/C17H14ClN3OS/c1-22-12-7-8-13-14(18)10-16(20-15(13)9-12)21-17(23)19-11-5-3-2-4-6-11/h2-10H,1H3,(H2,19,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.397 kcal/mol

Physical Properties
Molecular Weight: 343.838 g/mol	logS: -6.15316	SlogP: 4.7057	Reactive groups: 0

Topological Properties
Globularity: 0.0200919	Sterimol/B1: 2.55077	Sterimol/B2: 2.70459	Sterimol/B3: 3.20808
Sterimol/B4: 8.80637	Sterimol/L: 16.2103

Surface and Volume Properties
Accessible surface: 571.87	Positive charged surface: 313.705	Negative charged surface: 251.923	Volume: 306.375
Hydrophobic surface: 461.996	Hydrophilic surface: 109.874

Pharmacophoric Properties
Hydrogen bond donors: 2	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.