MMsINC Database Search


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MMsINC code: MMs00080526

Type: Ionized
Formula: C₁₄H₁₆ClN₂OS+

SMILES:

Clc1c2c(sc1C(=O)N1CC[NH+](CC1)C)cccc2

InChI:

InChI=1/C14H15ClN2OS/c1-16-6-8-17(9-7-16)14(18)13-12(15)10-4-2-3-5-11(10)19-13/h2-5H,6-9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2621 kcal/mol

Physical Properties
Molecular Weight: 295.814 g/mol	logS: -3.835	SlogP: 1.5252	Reactive groups: 0

Topological Properties
Globularity: 0.0745589	Sterimol/B1: 2.19048	Sterimol/B2: 3.27587	Sterimol/B3: 4.24534
Sterimol/B4: 5.99006	Sterimol/L: 15.1341

Surface and Volume Properties
Accessible surface: 493.455	Positive charged surface: 304.694	Negative charged surface: 184.509	Volume: 270
Hydrophobic surface: 414.409	Hydrophilic surface: 79.046

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00080525
ASINEX-ZINC00132837