MMsINC Database Search


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MMsINC code: MMs00747559

Type: Neutral
Formula: C₁₇H₁₆Cl₂N₂O₂S

SMILES:

Clc1cc(Cl)ccc1NC(=S)NC(=O)c1cc(OCCC)ccc1

InChI:

InChI=1/C17H16Cl2N2O2S/c1-2-8-23-13-5-3-4-11(9-13)16(22)21-17(24)20-15-7-6-12(18)10-14(15)19/h3-7,9-10H,2,8H2,1H3,(H2,20,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.494 kcal/mol

Physical Properties
Molecular Weight: 383.299 g/mol	logS: -6.8663	SlogP: 4.909	Reactive groups: 0

Topological Properties
Globularity: 0.0137072	Sterimol/B1: 3.00322	Sterimol/B2: 3.20559	Sterimol/B3: 3.50301
Sterimol/B4: 5.23031	Sterimol/L: 21.7201

Surface and Volume Properties
Accessible surface: 635.069	Positive charged surface: 302.796	Negative charged surface: 332.272	Volume: 330
Hydrophobic surface: 502.041	Hydrophilic surface: 133.028

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.