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MMsINC code: MMs01841173

Type: Ionized
Formula: C₁₈H₁₈ClN₄O₃S+

SMILES:

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

InChI:

InChI=1/C18H17ClN4O3S/c1-21-7-6-12-13(8-21)27-17-15(12)16(25)23(11-4-2-10(19)3-5-11)18(26)22(17)9-14(20)24/h2-5H,6-9H2,1H3,(H2,20,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9017 kcal/mol

Physical Properties
Molecular Weight: 405.886 g/mol	logS: -4.71149	SlogP: 1.31077	Reactive groups: 0

Topological Properties
Globularity: 0.0424855	Sterimol/B1: 2.97976	Sterimol/B2: 3.30441	Sterimol/B3: 5.18914
Sterimol/B4: 7.69515	Sterimol/L: 17.0266

Surface and Volume Properties
Accessible surface: 618.719	Positive charged surface: 383.254	Negative charged surface: 235.466	Volume: 349.375
Hydrophobic surface: 417.108	Hydrophilic surface: 201.611

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:

MMs01841172
IBS-ZINC02353627