MMsINC Database Search


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MMsINC code: MMs02954265

Type: Neutral
Formula: C₂₁H₂₃ClN₄O₂S

SMILES:

Clc1cc(ccc1C(=O)NC(=S)Nc1ccccc1N1CCN(CC1)C(=O)C)C

InChI:

InChI=1/C21H23ClN4O2S/c1-14-7-8-16(17(22)13-14)20(28)24-21(29)23-18-5-3-4-6-19(18)26-11-9-25(10-12-26)15(2)27/h3-8,13H,9-12H2,1-2H3,(H2,23,24,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=222.497 kcal/mol

Physical Properties
Molecular Weight: 430.96 g/mol	logS: -6.17676	SlogP: 3.44372	Reactive groups: 0

Topological Properties
Globularity: 0.0473235	Sterimol/B1: 3.20232	Sterimol/B2: 3.75449	Sterimol/B3: 4.29355
Sterimol/B4: 9.16656	Sterimol/L: 18.4068

Surface and Volume Properties
Accessible surface: 685.592	Positive charged surface: 399.477	Negative charged surface: 286.116	Volume: 390.375
Hydrophobic surface: 550.705	Hydrophilic surface: 134.887

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.