MMsINC Database Search


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MMsINC code: MMs00518628

Type: Neutral
Formula: C₁₅H₁₆Cl₂N₄O₂S

SMILES:

Clc1cc(Cl)cnc1N1CCN(S(=O)(=O)c2ccc(N)cc2)CC1

InChI:

InChI=1/C15H16Cl2N4O2S/c16-11-9-14(17)15(19-10-11)20-5-7-21(8-6-20)24(22,23)13-3-1-12(18)2-4-13/h1-4,9-10H,5-8,18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.81 kcal/mol

Physical Properties
Molecular Weight: 387.291 g/mol	logS: -3.41161	SlogP: 2.4815	Reactive groups: 0

Topological Properties
Globularity: 0.083622	Sterimol/B1: 2.45901	Sterimol/B2: 4.299	Sterimol/B3: 5.04027
Sterimol/B4: 5.10402	Sterimol/L: 18.7466

Surface and Volume Properties
Accessible surface: 584.465	Positive charged surface: 320.244	Negative charged surface: 264.221	Volume: 317
Hydrophobic surface: 454.125	Hydrophilic surface: 130.34

Pharmacophoric Properties
Hydrogen bond donors: 1	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.