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MMsINC code: MMs01028359

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂S

SMILES:

Clc1ccc(cc1)CCNC(=O)C(N1Sc2c(cccc2)C1=O)C

InChI:

InChI=1/C18H17ClN2O2S/c1-12(21-18(23)15-4-2-3-5-16(15)24-21)17(22)20-11-10-13-6-8-14(19)9-7-13/h2-9,12H,10-11H2,1H3,(H,20,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5731 kcal/mol

Physical Properties
Molecular Weight: 360.865 g/mol	logS: -5.77062	SlogP: 3.55027	Reactive groups: 0

Topological Properties
Globularity: 0.0652627	Sterimol/B1: 2.18052	Sterimol/B2: 2.56994	Sterimol/B3: 4.75213
Sterimol/B4: 7.37685	Sterimol/L: 19.4058

Surface and Volume Properties
Accessible surface: 611.025	Positive charged surface: 305.836	Negative charged surface: 305.189	Volume: 326.75
Hydrophobic surface: 536.696	Hydrophilic surface: 74.329

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.