MMsINC Database Search


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MMsINC code: MMs02805078

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₄O₃S

SMILES:

ClCCN(S(=O)(=O)c1ccc(cc1)C(=O)Nc1c2[nH]ncc2ccc1)CCCl

InChI:

InChI=1/C18H18Cl2N4O3S/c19-8-10-24(11-9-20)28(26,27)15-6-4-13(5-7-15)18(25)22-16-3-1-2-14-12-21-23-17(14)16/h1-7,12H,8-11H2,(H,21,23)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9515 kcal/mol

Physical Properties
Molecular Weight: 441.339 g/mol	logS: -5.08171	SlogP: 3.2835	Reactive groups: 1

Topological Properties
Globularity: 0.0515651	Sterimol/B1: 3.06777	Sterimol/B2: 3.94635	Sterimol/B3: 5.2513
Sterimol/B4: 7.31168	Sterimol/L: 17.8783

Surface and Volume Properties
Accessible surface: 656.417	Positive charged surface: 306.345	Negative charged surface: 344.021	Volume: 370.625
Hydrophobic surface: 373.619	Hydrophilic surface: 282.798

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.