MMsINC Database Search


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MMsINC code: MMs01052028

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.899 kcal/mol

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

Topological Properties
Globularity: 0.0529254	Sterimol/B1: 2.23991	Sterimol/B2: 3.86445	Sterimol/B3: 4.11061
Sterimol/B4: 7.22719	Sterimol/L: 15.367

Surface and Volume Properties
Accessible surface: 548.661	Positive charged surface: 289.093	Negative charged surface: 259.568	Volume: 302.125
Hydrophobic surface: 477.047	Hydrophilic surface: 71.614

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.