MMsINC Database Search


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MMsINC code: MMs02714134

Type: Neutral
Formula: C₁₇H₁₈ClN₃OS

SMILES:

Clc1ccc(N2CCN(CC2)C(=O)CSc2ncccc2)cc1

InChI:

InChI=1/C17H18ClN3OS/c18-14-4-6-15(7-5-14)20-9-11-21(12-10-20)17(22)13-23-16-3-1-2-8-19-16/h1-8H,9-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.926 kcal/mol

Physical Properties
Molecular Weight: 347.87 g/mol	logS: -4.13086	SlogP: 3.1759	Reactive groups: 0

Topological Properties
Globularity: 0.0420629	Sterimol/B1: 2.76429	Sterimol/B2: 4.0534	Sterimol/B3: 4.50779
Sterimol/B4: 5.11738	Sterimol/L: 19.4044

Surface and Volume Properties
Accessible surface: 596.729	Positive charged surface: 351.857	Negative charged surface: 244.872	Volume: 319.875
Hydrophobic surface: 509.91	Hydrophilic surface: 86.819

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.