MMsINC Database Search


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MMsINC code: MMs01033543

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₂S

SMILES:

Clc1cc(NC(=O)c2cc3sc(nc3cc2)N2CCCCC2)c(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.211 kcal/mol

Physical Properties
Molecular Weight: 401.918 g/mol	logS: -6.10795	SlogP: 5.2009	Reactive groups: 0

Topological Properties
Globularity: 0.0190129	Sterimol/B1: 2.48487	Sterimol/B2: 2.49076	Sterimol/B3: 3.90365
Sterimol/B4: 8.50482	Sterimol/L: 20.2575

Surface and Volume Properties
Accessible surface: 659.278	Positive charged surface: 407.741	Negative charged surface: 251.537	Volume: 361.25
Hydrophobic surface: 586.601	Hydrophilic surface: 72.677

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.