MMsINC Database Search


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MMsINC code: MMs01893045

Type: Neutral
Formula: C₁₈H₁₇Cl₂N₃OS

SMILES:

Clc1cc(N(C(=O)Nc2cc(Cl)ccc2)C=2SC(CN=2)(C)C)ccc1

InChI:

InChI=1/C18H17Cl2N3OS/c1-18(2)11-21-17(25-18)23(15-8-4-6-13(20)10-15)16(24)22-14-7-3-5-12(19)9-14/h3-10H,11H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0903 kcal/mol

Physical Properties
Molecular Weight: 394.326 g/mol	logS: -6.94782	SlogP: 5.9133	Reactive groups: 0

Topological Properties
Globularity: 0.106761	Sterimol/B1: 2.90346	Sterimol/B2: 4.47731	Sterimol/B3: 5.10179
Sterimol/B4: 9.18647	Sterimol/L: 14.7404

Surface and Volume Properties
Accessible surface: 631.131	Positive charged surface: 312.147	Negative charged surface: 318.984	Volume: 345.25
Hydrophobic surface: 545.121	Hydrophilic surface: 86.01

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.