MMsINC Database Search


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MMsINC code: MMs00700906

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₂S

SMILES:

Clc1cc2nc(oc2cc1)-c1cccc(NC(=S)NC(=O)CCCC)c1C

InChI:

InChI=1/C20H20ClN3O2S/c1-3-4-8-18(25)24-20(27)23-15-7-5-6-14(12(15)2)19-22-16-11-13(21)9-10-17(16)26-19/h5-7,9-11H,3-4,8H2,1-2H3,(H2,23,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.821 kcal/mol

Physical Properties
Molecular Weight: 401.918 g/mol	logS: -8.50046	SlogP: 5.45982	Reactive groups: 0

Topological Properties
Globularity: 0.0255988	Sterimol/B1: 2.94057	Sterimol/B2: 3.79178	Sterimol/B3: 4.5112
Sterimol/B4: 6.06374	Sterimol/L: 22.6744

Surface and Volume Properties
Accessible surface: 678	Positive charged surface: 379.289	Negative charged surface: 298.711	Volume: 365.125
Hydrophobic surface: 521.705	Hydrophilic surface: 156.295

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.