MMsINC Database Search


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MMsINC code: MMs00878691

Type: Neutral
Formula: C₁₄H₁₅ClN₂O₃S₂

SMILES:

Clc1ccc(cc1)CNC(=O)CN(S(=O)(=O)c1sccc1)C

InChI:

InChI=1/C14H15ClN2O3S2/c1-17(22(19,20)14-3-2-8-21-14)10-13(18)16-9-11-4-6-12(15)7-5-11/h2-8H,9-10H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1232 kcal/mol

Physical Properties
Molecular Weight: 358.87 g/mol	logS: -3.93821	SlogP: 2.6048	Reactive groups: 0

Topological Properties
Globularity: 0.0598539	Sterimol/B1: 2.09105	Sterimol/B2: 2.92438	Sterimol/B3: 4.30475
Sterimol/B4: 7.31809	Sterimol/L: 18.2988

Surface and Volume Properties
Accessible surface: 580.827	Positive charged surface: 282.075	Negative charged surface: 298.753	Volume: 302.5
Hydrophobic surface: 480.18	Hydrophilic surface: 100.647

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.