MMsINC Database Search


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MMsINC code: MMs01571092

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₂S

SMILES:

Clc1cccc(N2C(=O)c3c(N=C2SCC(=O)NCCC)cccc3)c1C

InChI:

InChI=1/C20H20ClN3O2S/c1-3-11-22-18(25)12-27-20-23-16-9-5-4-7-14(16)19(26)24(20)17-10-6-8-15(21)13(17)2/h4-10H,3,11-12H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.698 kcal/mol

Physical Properties
Molecular Weight: 401.918 g/mol	logS: -6.55347	SlogP: 4.55572	Reactive groups: 0

Topological Properties
Globularity: 0.0695881	Sterimol/B1: 4.23581	Sterimol/B2: 4.24124	Sterimol/B3: 6.85993
Sterimol/B4: 7.33412	Sterimol/L: 16.9538

Surface and Volume Properties
Accessible surface: 665.092	Positive charged surface: 383.673	Negative charged surface: 281.419	Volume: 368.125
Hydrophobic surface: 546.834	Hydrophilic surface: 118.258

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.