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NCID-ZINC04962329

MMsINC code: MMs02419009

Type: Ionized
Formula: C₁₇H₂₁ClN₃O₆S-

SMILES:

Clc1ccccc1CSCC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]

InChI:

InChI=1/C17H22ClN3O6S/c18-11-4-2-1-3-10(11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)6-5-12(19)17(26)27/h1-4,12-13H,5-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/p-1/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4962 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 430.889 g/mol	logS: -3.69299	SlogP: -2.6689	Reactive groups: 0

Topological Properties
Globularity: 0.071553	Sterimol/B1: 2.80691	Sterimol/B2: 3.36203	Sterimol/B3: 5.6566
Sterimol/B4: 11.6109	Sterimol/L: 17.5027

Surface and Volume Properties
Accessible surface: 716.62	Positive charged surface: 379.459	Negative charged surface: 337.162	Volume: 373
Hydrophobic surface: 379.564	Hydrophilic surface: 337.056

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Parent related molecule:

MMs02419008
NCID-ZINC04962329