MMsINC Database Search


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MMsINC code: MMs00894941

Type: Neutral
Formula: C₁₄H₁₈Cl₂N₂O₃S

SMILES:

Clc1ccc(Cl)cc1S(=O)(=O)N1CCN(CC1)C(=O)CCC

InChI:

InChI=1/C14H18Cl2N2O3S/c1-2-3-14(19)17-6-8-18(9-7-17)22(20,21)13-10-11(15)4-5-12(13)16/h4-5,10H,2-3,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5365 kcal/mol

Physical Properties
Molecular Weight: 365.281 g/mol	logS: -3.70679	SlogP: 2.6264	Reactive groups: 0

Topological Properties
Globularity: 0.0991712	Sterimol/B1: 3.4415	Sterimol/B2: 3.70029	Sterimol/B3: 5.03093
Sterimol/B4: 5.75254	Sterimol/L: 16.5033

Surface and Volume Properties
Accessible surface: 555.425	Positive charged surface: 303.365	Negative charged surface: 252.06	Volume: 303.625
Hydrophobic surface: 450.666	Hydrophilic surface: 104.759

Pharmacophoric Properties
Hydrogen bond donors: 0	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.