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MMsINC code: MMs01168903

Type: Ionized
Formula: C₂₀H₂₉ClN₅OS+

SMILES:

Clc1nc(SCC(=O)NC(C)C)nc(N(Cc2ccccc2)CC[NH+](C)C)c1

InChI:

InChI=1/C20H28ClN5OS/c1-15(2)22-19(27)14-28-20-23-17(21)12-18(24-20)26(11-10-25(3)4)13-16-8-6-5-7-9-16/h5-9,12,15H,10-11,13-14H2,1-4H3,(H,22,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9161 kcal/mol

Physical Properties
Molecular Weight: 423.005 g/mol	logS: -5.66349	SlogP: 2.1642	Reactive groups: 0

Topological Properties
Globularity: 0.0629996	Sterimol/B1: 2.40229	Sterimol/B2: 5.78381	Sterimol/B3: 6.66663
Sterimol/B4: 7.03086	Sterimol/L: 19.2955

Surface and Volume Properties
Accessible surface: 756.5	Positive charged surface: 490.934	Negative charged surface: 265.567	Volume: 415.875
Hydrophobic surface: 551.517	Hydrophilic surface: 204.983

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs01168902
COMGENEX-ZINC04920181