MMsINC Database Search


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MMsINC code: MMs01027137

Type: Ionized
Formula: C₂₀H₂₁ClN₃OS+

SMILES:

Clc1ccc(Sc2c3c([nH]c2C(=O)N2CC[NH+](CC2)C)cccc3)cc1

InChI:

InChI=1/C20H20ClN3OS/c1-23-10-12-24(13-11-23)20(25)18-19(16-4-2-3-5-17(16)22-18)26-15-8-6-14(21)7-9-15/h2-9,22H,10-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2011 kcal/mol

Physical Properties
Molecular Weight: 386.927 g/mol	logS: -5.46973	SlogP: 2.943	Reactive groups: 0

Topological Properties
Globularity: 0.117448	Sterimol/B1: 3.0318	Sterimol/B2: 5.2054	Sterimol/B3: 5.27859
Sterimol/B4: 6.39963	Sterimol/L: 17.1619

Surface and Volume Properties
Accessible surface: 639.397	Positive charged surface: 395.686	Negative charged surface: 240.742	Volume: 361.875
Hydrophobic surface: 541.174	Hydrophilic surface: 98.223

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01027136
CHEMDIV-ZINC06798777