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MMsINC code: MMs01811890

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₂S

SMILES:

Clc1cc(N2C(=O)c3c4CCCCc4sc3N(CC=C)C2=O)ccc1

InChI:

InChI=1/C19H17ClN2O2S/c1-2-10-21-18-16(14-8-3-4-9-15(14)25-18)17(23)22(19(21)24)13-7-5-6-12(20)11-13/h2,5-7,11H,1,3-4,8-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6461 kcal/mol

Physical Properties
Molecular Weight: 372.876 g/mol	logS: -5.83412	SlogP: 5.05304	Reactive groups: 0

Topological Properties
Globularity: 0.0955702	Sterimol/B1: 2.097	Sterimol/B2: 4.03017	Sterimol/B3: 4.43861
Sterimol/B4: 9.39991	Sterimol/L: 14.9766

Surface and Volume Properties
Accessible surface: 592.286	Positive charged surface: 331.856	Negative charged surface: 260.431	Volume: 333
Hydrophobic surface: 493.713	Hydrophilic surface: 98.573

Pharmacophoric Properties
Hydrogen bond donors: 0	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.