MMsINC Database Search


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MMsINC code: MMs00234074

Type: Neutral
Formula: C₁₈H₁₄ClN₃O₂S₂

SMILES:

Clc1ccc(cc1)\C=C/1\SC(=S)N(CCC(=O)Nc2cccnc2)C\1=O

InChI:

InChI=1/C18H14ClN3O2S2/c19-13-5-3-12(4-6-13)10-15-17(24)22(18(25)26-15)9-7-16(23)21-14-2-1-8-20-11-14/h1-6,8,10-11H,7,9H2,(H,21,23)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9981 kcal/mol

Physical Properties
Molecular Weight: 403.914 g/mol	logS: -5.59245	SlogP: 3.965	Reactive groups: 0

Topological Properties
Globularity: 0.0306363	Sterimol/B1: 2.38971	Sterimol/B2: 3.18504	Sterimol/B3: 4.69891
Sterimol/B4: 6.62541	Sterimol/L: 21.9918

Surface and Volume Properties
Accessible surface: 642.191	Positive charged surface: 314.671	Negative charged surface: 327.52	Volume: 345.875
Hydrophobic surface: 454.516	Hydrophilic surface: 187.675

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.