MMsINC Database Search


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MMsINC code: MMs02332381

Type: Neutral
Formula: C₁₁H₁₆ClN₃O₃S

SMILES:

ClCCNC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1

InChI:

InChI=1/C11H16ClN3O3S/c1-15(2)19(17,18)10-5-3-9(4-6-10)14-11(16)13-8-7-12/h3-6H,7-8H2,1-2H3,(H2,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7087 kcal/mol

Physical Properties
Molecular Weight: 305.786 g/mol	logS: -2.10703	SlogP: 1.2972	Reactive groups: 1

Topological Properties
Globularity: 0.0436397	Sterimol/B1: 2.61914	Sterimol/B2: 3.35254	Sterimol/B3: 4.46242
Sterimol/B4: 4.58588	Sterimol/L: 17.51

Surface and Volume Properties
Accessible surface: 525.962	Positive charged surface: 329.653	Negative charged surface: 196.31	Volume: 263.625
Hydrophobic surface: 331.457	Hydrophilic surface: 194.505

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.