MMsINC Database Search


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MMsINC code: MMs03500249

Type: Neutral
Formula: C₂₁H₂₃ClN₄S

SMILES:

Clc1ccc(NC(=S)N(Cc2ccc(cc2)C)CCCn2ccnc2)cc1

InChI:

InChI=1/C21H23ClN4S/c1-17-3-5-18(6-4-17)15-26(13-2-12-25-14-11-23-16-25)21(27)24-20-9-7-19(22)8-10-20/h3-11,14,16H,2,12-13,15H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.026 kcal/mol

Physical Properties
Molecular Weight: 398.962 g/mol	logS: -6.24623	SlogP: 5.66702	Reactive groups: 0

Topological Properties
Globularity: 0.102998	Sterimol/B1: 3.06722	Sterimol/B2: 4.79918	Sterimol/B3: 5.08401
Sterimol/B4: 10.5661	Sterimol/L: 17.1067

Surface and Volume Properties
Accessible surface: 682.942	Positive charged surface: 398.147	Negative charged surface: 284.795	Volume: 385.25
Hydrophobic surface: 597.651	Hydrophilic surface: 85.291

Pharmacophoric Properties
Hydrogen bond donors: 1	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.