MMsINC Database Search


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MMsINC code: MMs01431084

Type: Neutral
Formula: C₁₆H₁₆ClN₃O₃S

SMILES:

Clc1ccc(cc1S(=O)(=O)NCc1cccnc1)C(=O)NCC=C

InChI:

InChI=1/C16H16ClN3O3S/c1-2-7-19-16(21)13-5-6-14(17)15(9-13)24(22,23)20-11-12-4-3-8-18-10-12/h2-6,8-10,20H,1,7,11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2582 kcal/mol

Physical Properties
Molecular Weight: 365.841 g/mol	logS: -3.10927	SlogP: 2.3957	Reactive groups: 0

Topological Properties
Globularity: 0.0624986	Sterimol/B1: 3.09979	Sterimol/B2: 4.09209	Sterimol/B3: 4.56323
Sterimol/B4: 6.80859	Sterimol/L: 18.8863

Surface and Volume Properties
Accessible surface: 594.757	Positive charged surface: 319.029	Negative charged surface: 275.728	Volume: 314.75
Hydrophobic surface: 392.588	Hydrophilic surface: 202.169

Pharmacophoric Properties
Hydrogen bond donors: 2	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.