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MMsINC code: MMs01865744

Type: Ionized
Formula: C₁₉H₂₀ClN₄O₃S+

SMILES:

Clc1ccc(N2C(=O)c3c4CC[NH+](Cc4sc3N(CC(=O)N)C2=O)CC)cc1

InChI:

InChI=1/C19H19ClN4O3S/c1-2-22-8-7-13-14(9-22)28-18-16(13)17(26)24(12-5-3-11(20)4-6-12)19(27)23(18)10-15(21)25/h3-6H,2,7-10H2,1H3,(H2,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.498 kcal/mol

Physical Properties
Molecular Weight: 419.913 g/mol	logS: -5.0387	SlogP: 1.70087	Reactive groups: 0

Topological Properties
Globularity: 0.0408026	Sterimol/B1: 2.48196	Sterimol/B2: 4.10371	Sterimol/B3: 5.79856
Sterimol/B4: 7.04032	Sterimol/L: 18.4679

Surface and Volume Properties
Accessible surface: 647.485	Positive charged surface: 388.453	Negative charged surface: 259.032	Volume: 367.625
Hydrophobic surface: 446.82	Hydrophilic surface: 200.665

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

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Parent related molecule:

MMs01865743
IBS-ZINC02441809