MMsINC Database Search


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MMsINC code: MMs00170410

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N2CCCC2C(=O)NCc2ccccc2)cc1

InChI:

InChI=1/C18H19ClN2O3S/c19-15-8-10-16(11-9-15)25(23,24)21-12-4-7-17(21)18(22)20-13-14-5-2-1-3-6-14/h1-3,5-6,8-11,17H,4,7,12-13H2,(H,20,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3773 kcal/mol

Physical Properties
Molecular Weight: 378.88 g/mol	logS: -4.52558	SlogP: 3.0759	Reactive groups: 0

Topological Properties
Globularity: 0.0762089	Sterimol/B1: 2.92399	Sterimol/B2: 4.09087	Sterimol/B3: 5.02701
Sterimol/B4: 6.36291	Sterimol/L: 17.6303

Surface and Volume Properties
Accessible surface: 619.667	Positive charged surface: 325.547	Negative charged surface: 294.12	Volume: 336.75
Hydrophobic surface: 539.68	Hydrophilic surface: 79.987

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.