MMsINC Database Search


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MMsINC code: MMs01028544

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂S

SMILES:

Clc1ccc(cc1)CNC(=O)C(N1Sc2c(cccc2)C1=O)CC

InChI:

InChI=1/C18H17ClN2O2S/c1-2-15(17(22)20-11-12-7-9-13(19)10-8-12)21-18(23)14-5-3-4-6-16(14)24-21/h3-10,15H,2,11H2,1H3,(H,20,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8943 kcal/mol

Physical Properties
Molecular Weight: 360.865 g/mol	logS: -5.91092	SlogP: 4.1643	Reactive groups: 0

Topological Properties
Globularity: 0.0749976	Sterimol/B1: 2.26713	Sterimol/B2: 3.65143	Sterimol/B3: 4.09954
Sterimol/B4: 6.78808	Sterimol/L: 19.4578

Surface and Volume Properties
Accessible surface: 608.251	Positive charged surface: 303.212	Negative charged surface: 305.039	Volume: 326.75
Hydrophobic surface: 529.338	Hydrophilic surface: 78.913

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.