MMsINC Database Search


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MMsINC code: MMs01052027

Type: Neutral
Formula: C₁₇H₁₇ClN₂OS

SMILES:

Clc1cccc(NC(=O)N2CC(Sc3c2cccc3)C)c1C

InChI:

InChI=1/C17H17ClN2OS/c1-11-10-20(15-8-3-4-9-16(15)22-11)17(21)19-14-7-5-6-13(18)12(14)2/h3-9,11H,10H2,1-2H3,(H,19,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.538 kcal/mol

Physical Properties
Molecular Weight: 332.855 g/mol	logS: -5.53827	SlogP: 5.18112	Reactive groups: 0

Topological Properties
Globularity: 0.0286887	Sterimol/B1: 2.75229	Sterimol/B2: 3.24964	Sterimol/B3: 3.78618
Sterimol/B4: 7.39159	Sterimol/L: 15.2618

Surface and Volume Properties
Accessible surface: 541.098	Positive charged surface: 281.743	Negative charged surface: 259.356	Volume: 304
Hydrophobic surface: 465.074	Hydrophilic surface: 76.024

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.