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MMsINC code: MMs01425565

Type: Neutral
Formula: C₂₁H₂₂ClN₃O₂S

SMILES:

Clc1cc2N=C(SCC(=O)NCCCC)N(C(=O)c2cc1)c1ccc(cc1)C

InChI:

InChI=1/C21H22ClN3O2S/c1-3-4-11-23-19(26)13-28-21-24-18-12-15(22)7-10-17(18)20(27)25(21)16-8-5-14(2)6-9-16/h5-10,12H,3-4,11,13H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1611 kcal/mol

Physical Properties
Molecular Weight: 415.945 g/mol	logS: -7.38214	SlogP: 4.94582	Reactive groups: 0

Topological Properties
Globularity: 0.0316107	Sterimol/B1: 3.61935	Sterimol/B2: 3.62691	Sterimol/B3: 7.19922
Sterimol/B4: 9.06199	Sterimol/L: 17.8017

Surface and Volume Properties
Accessible surface: 720.27	Positive charged surface: 423.093	Negative charged surface: 297.177	Volume: 385.75
Hydrophobic surface: 591.268	Hydrophilic surface: 129.002

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.