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MMsINC code: MMs01401519

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₂S

SMILES:

Clc1cc2N=C(SCC(=O)Nc3ccccc3)N(CCC)C(=O)c2cc1

InChI:

InChI=1/C19H18ClN3O2S/c1-2-10-23-18(25)15-9-8-13(20)11-16(15)22-19(23)26-12-17(24)21-14-6-4-3-5-7-14/h3-9,11H,2,10,12H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7324 kcal/mol

Physical Properties
Molecular Weight: 387.891 g/mol	logS: -6.393	SlogP: 4.5652	Reactive groups: 0

Topological Properties
Globularity: 0.0192955	Sterimol/B1: 2.03953	Sterimol/B2: 2.4699	Sterimol/B3: 3.15347
Sterimol/B4: 12.1474	Sterimol/L: 17.7379

Surface and Volume Properties
Accessible surface: 645.062	Positive charged surface: 352.909	Negative charged surface: 292.153	Volume: 347.25
Hydrophobic surface: 521.299	Hydrophilic surface: 123.763

Pharmacophoric Properties
Hydrogen bond donors: 1	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.