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MMsINC code: MMs01676993

Type: Ionized
Formula: C₁₉H₂₄ClN₄O₂S+

SMILES:

Clc1sc(cc1)C[NH+]1CCN(CC1)CC(=O)NC(=O)NCc1ccccc1

InChI:

InChI=1/C19H23ClN4O2S/c20-17-7-6-16(27-17)13-23-8-10-24(11-9-23)14-18(25)22-19(26)21-12-15-4-2-1-3-5-15/h1-7H,8-14H2,(H2,21,22,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2983 kcal/mol

Physical Properties
Molecular Weight: 407.946 g/mol	logS: -4.29989	SlogP: 1.6608	Reactive groups: 0

Topological Properties
Globularity: 0.0406001	Sterimol/B1: 3.19479	Sterimol/B2: 4.57835	Sterimol/B3: 5.15674
Sterimol/B4: 5.27493	Sterimol/L: 21.8771

Surface and Volume Properties
Accessible surface: 707.04	Positive charged surface: 426.49	Negative charged surface: 280.55	Volume: 380.375
Hydrophobic surface: 578.329	Hydrophilic surface: 128.711

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01676992
ENAMINE-ZINC06581682