MMsINC Database Search


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MMsINC code: MMs00279342

Type: Neutral
Formula: C₁₅H₁₉ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N2CC(CCC2)C(=O)NCC=C)cc1

InChI:

InChI=1/C15H19ClN2O3S/c1-2-9-17-15(19)12-4-3-10-18(11-12)22(20,21)14-7-5-13(16)6-8-14/h2,5-8,12H,1,3-4,9-11H2,(H,17,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.7733 kcal/mol

Physical Properties
Molecular Weight: 342.847 g/mol	logS: -3.01039	SlogP: 2.0429	Reactive groups: 0

Topological Properties
Globularity: 0.137576	Sterimol/B1: 3.24663	Sterimol/B2: 5.17397	Sterimol/B3: 5.23479
Sterimol/B4: 5.93085	Sterimol/L: 15.0118

Surface and Volume Properties
Accessible surface: 569.875	Positive charged surface: 303.368	Negative charged surface: 266.506	Volume: 303.625
Hydrophobic surface: 412.085	Hydrophilic surface: 157.79

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.