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MMsINC code: MMs01171222

Type: Tautomer
Formula: C₁₈H₂₅ClN₂O₃S

SMILES:

Clc1ccccc1C1SCCN1C(=O)CN(C(C)C)CC(OCC)=O

InChI:

InChI=1/C18H25ClN2O3S/c1-4-24-17(23)12-20(13(2)3)11-16(22)21-9-10-25-18(21)14-7-5-6-8-15(14)19/h5-8,13,18H,4,9-12H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9929 kcal/mol

Physical Properties
Molecular Weight: 384.928 g/mol	logS: -4.46845	SlogP: 3.283	Reactive groups: 1

Topological Properties
Globularity: 0.197888	Sterimol/B1: 3.33508	Sterimol/B2: 3.72255	Sterimol/B3: 5.67828
Sterimol/B4: 7.81484	Sterimol/L: 15.0992

Surface and Volume Properties
Accessible surface: 652.92	Positive charged surface: 400.1	Negative charged surface: 252.82	Volume: 363.125
Hydrophobic surface: 505.142	Hydrophilic surface: 147.778

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01171221
COMGENEX-ZINC04931509