MMsINC Database Search


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MMsINC code: MMs01131588

Type: Neutral
Formula: C₁₉H₁₇Cl₂N₃S

SMILES:

Clc1cc(Cl)ccc1CSc1nnc(n1CC=C)-c1cc(ccc1)C

InChI:

InChI=1/C19H17Cl2N3S/c1-3-9-24-18(14-6-4-5-13(2)10-14)22-23-19(24)25-12-15-7-8-16(20)11-17(15)21/h3-8,10-11H,1,9,12H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2438 kcal/mol

Physical Properties
Molecular Weight: 390.338 g/mol	logS: -8.39282	SlogP: 6.57142	Reactive groups: 0

Topological Properties
Globularity: 0.0392662	Sterimol/B1: 2.27362	Sterimol/B2: 3.42812	Sterimol/B3: 4.42348
Sterimol/B4: 8.14349	Sterimol/L: 19.7875

Surface and Volume Properties
Accessible surface: 641.73	Positive charged surface: 292.498	Negative charged surface: 349.232	Volume: 355.375
Hydrophobic surface: 529.516	Hydrophilic surface: 112.214

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.