MMsINC Database Search


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MMsINC code: MMs01403039

Type: Neutral
Formula: C₁₇H₁₅ClN₄O₂S₂

SMILES:

Clc1ncccc1NC(=O)CSC1=Nc2sc3CCCc3c2C(=O)N1C

InChI:

InChI=1/C17H15ClN4O2S2/c1-22-16(24)13-9-4-2-6-11(9)26-15(13)21-17(22)25-8-12(23)20-10-5-3-7-19-14(10)18/h3,5,7H,2,4,6,8H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.999 kcal/mol

Physical Properties
Molecular Weight: 406.918 g/mol	logS: -5.45574	SlogP: 3.73014	Reactive groups: 0

Topological Properties
Globularity: 0.0127644	Sterimol/B1: 2.01009	Sterimol/B2: 2.90822	Sterimol/B3: 3.068
Sterimol/B4: 8.73664	Sterimol/L: 20.1005

Surface and Volume Properties
Accessible surface: 630.912	Positive charged surface: 383.609	Negative charged surface: 247.302	Volume: 340.125
Hydrophobic surface: 504.29	Hydrophilic surface: 126.622

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.