MMsINC Database Search


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MMsINC code: MMs00444251

Type: Neutral
Formula: C₁₄H₁₆ClN₃O₃S₂

SMILES:

Clc1ccc(nc1)NC(=O)c1scc(S(=O)(=O)N(CC)CC)c1

InChI:

InChI=1/C14H16ClN3O3S2/c1-3-18(4-2)23(20,21)11-7-12(22-9-11)14(19)17-13-6-5-10(15)8-16-13/h5-9H,3-4H2,1-2H3,(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2102 kcal/mol

Physical Properties
Molecular Weight: 373.885 g/mol	logS: -3.51693	SlogP: 3.0793	Reactive groups: 0

Topological Properties
Globularity: 0.0573639	Sterimol/B1: 2.23919	Sterimol/B2: 2.88528	Sterimol/B3: 5.53412
Sterimol/B4: 6.44449	Sterimol/L: 17.6278

Surface and Volume Properties
Accessible surface: 586.161	Positive charged surface: 292.206	Negative charged surface: 293.955	Volume: 313
Hydrophobic surface: 431.667	Hydrophilic surface: 154.494

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.