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MMsINC code: MMs01159273

Type: Ionized
Formula: C₁₈H₁₉Cl₂N₂OS+

SMILES:

Clc1cc(Cl)ccc1C1N(CCc2sccc12)C(=O)C[NH2+]CC=C

InChI:

InChI=1/C18H18Cl2N2OS/c1-2-7-21-11-17(23)22-8-5-16-14(6-9-24-16)18(22)13-4-3-12(19)10-15(13)20/h2-4,6,9-10,18,21H,1,5,7-8,11H2/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9691 kcal/mol

Physical Properties
Molecular Weight: 382.335 g/mol	logS: -4.89082	SlogP: 3.37387	Reactive groups: 0

Topological Properties
Globularity: 0.112954	Sterimol/B1: 3.8715	Sterimol/B2: 4.92055	Sterimol/B3: 6.10967
Sterimol/B4: 6.46641	Sterimol/L: 15.9796

Surface and Volume Properties
Accessible surface: 613.617	Positive charged surface: 311.724	Negative charged surface: 301.893	Volume: 346.125
Hydrophobic surface: 512.758	Hydrophilic surface: 100.859

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

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:

MMs01159272
COMGENEX-ZINC04765969