MMsINC Database Search


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MMsINC code: MMs01604108

Type: Neutral
Formula: C₂₁H₂₃ClN₄OS

SMILES:

Clc1ccc(-n2c(nnc2SCC(=O)NCC(C)C)-c2ccc(cc2)C)cc1

InChI:

InChI=1/C21H23ClN4OS/c1-14(2)12-23-19(27)13-28-21-25-24-20(16-6-4-15(3)5-7-16)26(21)18-10-8-17(22)9-11-18/h4-11,14H,12-13H2,1-3H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5629 kcal/mol

Physical Properties
Molecular Weight: 414.961 g/mol	logS: -8.12158	SlogP: 4.76042	Reactive groups: 0

Topological Properties
Globularity: 0.024659	Sterimol/B1: 3.17692	Sterimol/B2: 3.38643	Sterimol/B3: 3.95782
Sterimol/B4: 9.26126	Sterimol/L: 20.9781

Surface and Volume Properties
Accessible surface: 711.303	Positive charged surface: 393.556	Negative charged surface: 317.747	Volume: 389
Hydrophobic surface: 562.199	Hydrophilic surface: 149.104

Pharmacophoric Properties
Hydrogen bond donors: 1	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.