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MMsINC code: MMs03195765

Type: Neutral
Formula: C₁₅H₂₂ClN₃S

SMILES:

Clc1ccc(NC(=S)NCCN2CCC(CC2)C)cc1

InChI:

InChI=1/C15H22ClN3S/c1-12-6-9-19(10-7-12)11-8-17-15(20)18-14-4-2-13(16)3-5-14/h2-5,12H,6-11H2,1H3,(H2,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3731 kcal/mol

Physical Properties
Molecular Weight: 311.881 g/mol	logS: -4.54638	SlogP: 3.3583	Reactive groups: 0

Topological Properties
Globularity: 0.0253068	Sterimol/B1: 2.71027	Sterimol/B2: 3.08208	Sterimol/B3: 3.61029
Sterimol/B4: 5.01311	Sterimol/L: 19.4868

Surface and Volume Properties
Accessible surface: 579.056	Positive charged surface: 367.071	Negative charged surface: 211.984	Volume: 300.625
Hydrophobic surface: 466.822	Hydrophilic surface: 112.234

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03195766
PUBCHEM-ZINC05063453