MMsINC Database Search


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MMsINC code: MMs00526963

Type: Neutral
Formula: C₁₇H₁₈Cl₂N₂O₃S

SMILES:

Clc1c(C)c(Cl)ccc1NS(=O)(=O)c1ccc(cc1)CCNC(=O)C

InChI:

InChI=1/C17H18Cl2N2O3S/c1-11-15(18)7-8-16(17(11)19)21-25(23,24)14-5-3-13(4-6-14)9-10-20-12(2)22/h3-8,21H,9-10H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6797 kcal/mol

Physical Properties
Molecular Weight: 401.314 g/mol	logS: -4.89073	SlogP: 3.78119	Reactive groups: 0

Topological Properties
Globularity: 0.0883594	Sterimol/B1: 2.89064	Sterimol/B2: 3.22912	Sterimol/B3: 5.72617
Sterimol/B4: 8.31611	Sterimol/L: 17.4989

Surface and Volume Properties
Accessible surface: 626.109	Positive charged surface: 303.619	Negative charged surface: 322.49	Volume: 340.75
Hydrophobic surface: 491.635	Hydrophilic surface: 134.474

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.