MMsINC Database Search


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MMsINC code: MMs01276147

Type: Neutral
Formula: C₂₃H₂₄ClN₃S

SMILES:

Clc1cc(NC(=S)Nc2ccc(N(C(C)C)c3ccccc3)cc2)ccc1C

InChI:

InChI=1/C23H24ClN3S/c1-16(2)27(20-7-5-4-6-8-20)21-13-11-18(12-14-21)25-23(28)26-19-10-9-17(3)22(24)15-19/h4-16H,1-3H3,(H2,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.087 kcal/mol

Physical Properties
Molecular Weight: 409.985 g/mol	logS: -7.76914	SlogP: 7.00382	Reactive groups: 0

Topological Properties
Globularity: 0.05281	Sterimol/B1: 3.29664	Sterimol/B2: 4.3478	Sterimol/B3: 4.90791
Sterimol/B4: 6.65109	Sterimol/L: 18.376

Surface and Volume Properties
Accessible surface: 684.385	Positive charged surface: 376.222	Negative charged surface: 308.163	Volume: 395.875
Hydrophobic surface: 565.542	Hydrophilic surface: 118.843

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.