MMsINC Database Search


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MMsINC code: MMs00962647

Type: Neutral
Formula: C₁₄H₁₅ClN₂O₃S₂

SMILES:

Clc1ccccc1CNC(=O)CN(S(=O)(=O)c1sccc1)C

InChI:

InChI=1/C14H15ClN2O3S2/c1-17(22(19,20)14-7-4-8-21-14)10-13(18)16-9-11-5-2-3-6-12(11)15/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)=49.4548 kcal/mol

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

Topological Properties
Globularity: 0.053243	Sterimol/B1: 2.09613	Sterimol/B2: 2.54558	Sterimol/B3: 4.34846
Sterimol/B4: 7.28386	Sterimol/L: 17.2067

Surface and Volume Properties
Accessible surface: 570.803	Positive charged surface: 278.302	Negative charged surface: 292.502	Volume: 303.25
Hydrophobic surface: 475.735	Hydrophilic surface: 95.068

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.