MMsINC Database Search


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MMsINC code: MMs02670397

Type: Neutral
Formula: C₁₇H₁₃ClN₂OS

SMILES:

Clc1ccc(cc1)C(=O)c1sc(nc1C)Nc1ccccc1

InChI:

InChI=1/C17H13ClN2OS/c1-11-16(15(21)12-7-9-13(18)10-8-12)22-17(19-11)20-14-5-3-2-4-6-14/h2-10H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8433 kcal/mol

Physical Properties
Molecular Weight: 328.823 g/mol	logS: -5.74998	SlogP: 5.07952	Reactive groups: 0

Topological Properties
Globularity: 0.0300802	Sterimol/B1: 1.969	Sterimol/B2: 2.76144	Sterimol/B3: 3.05203
Sterimol/B4: 7.53312	Sterimol/L: 17.5804

Surface and Volume Properties
Accessible surface: 553.307	Positive charged surface: 265.313	Negative charged surface: 287.994	Volume: 294.75
Hydrophobic surface: 493.688	Hydrophilic surface: 59.619

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.