MMsINC Database Search


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MMsINC code: MMs00906287

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₂S

SMILES:

Clc1ccccc1CNC(=O)CC1Sc2c(NC1=O)cccc2

InChI:

InChI=1/C17H15ClN2O2S/c18-12-6-2-1-5-11(12)10-19-16(21)9-15-17(22)20-13-7-3-4-8-14(13)23-15/h1-8,15H,9-10H2,(H,19,21)(H,20,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9695 kcal/mol

Physical Properties
Molecular Weight: 346.838 g/mol	logS: -5.31389	SlogP: 3.7257	Reactive groups: 0

Topological Properties
Globularity: 0.0811334	Sterimol/B1: 3.21716	Sterimol/B2: 3.29845	Sterimol/B3: 4.26921
Sterimol/B4: 7.14152	Sterimol/L: 15.1508

Surface and Volume Properties
Accessible surface: 574.076	Positive charged surface: 285.732	Negative charged surface: 288.344	Volume: 309.75
Hydrophobic surface: 438.403	Hydrophilic surface: 135.673

Pharmacophoric Properties
Hydrogen bond donors: 2	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.