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MMsINC code: MMs02591345

Type: Neutral
Formula: C₁₉H₁₆ClN₃O₂S

SMILES:

Clc1ccc(NC(=O)C(SC=2NC(=O)C=C(N=2)c2ccccc2)C)cc1

InChI:

InChI=1/C19H16ClN3O2S/c1-12(18(25)21-15-9-7-14(20)8-10-15)26-19-22-16(11-17(24)23-19)13-5-3-2-4-6-13/h2-12H,1H3,(H,21,25)(H,22,23,24)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.146 kcal/mol

Physical Properties
Molecular Weight: 385.875 g/mol	logS: -6.83907	SlogP: 3.9271	Reactive groups: 0

Topological Properties
Globularity: 0.0188372	Sterimol/B1: 2.35292	Sterimol/B2: 4.02868	Sterimol/B3: 5.76114
Sterimol/B4: 5.81106	Sterimol/L: 19.0639

Surface and Volume Properties
Accessible surface: 630.352	Positive charged surface: 292.065	Negative charged surface: 338.288	Volume: 341.625
Hydrophobic surface: 461.789	Hydrophilic surface: 168.563

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.