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MMsINC code: MMs01393585

Type: Ionized
Formula: C₁₇H₁₈ClN₂O₃S-

SMILES:

Clc1ccc(cc1S(=O)([O-])=[NH])C(=O)Nc1ccc(cc1)C(CC)C

InChI:

InChI=1/C17H19ClN2O3S/c1-3-11(2)12-4-7-14(8-5-12)20-17(21)13-6-9-15(18)16(10-13)24(19,22)23/h4-11H,3H2,1-2H3,(H3,19,20,21,22,23)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2764 kcal/mol

Physical Properties
Molecular Weight: 365.861 g/mol	logS: -6.35974	SlogP: 4.0774	Reactive groups: 0

Topological Properties
Globularity: 0.0388724	Sterimol/B1: 2.27455	Sterimol/B2: 4.10241	Sterimol/B3: 4.48774
Sterimol/B4: 4.98316	Sterimol/L: 18.7234

Surface and Volume Properties
Accessible surface: 611.642	Positive charged surface: 291.577	Negative charged surface: 320.065	Volume: 326.25
Hydrophobic surface: 428.502	Hydrophilic surface: 183.14

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs01393584
ENAMINE-ZINC03357297