MMsINC Database Search


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MMsINC code: MMs02695116

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂S

SMILES:

Clc1cc(NC(=S)NC(=O)c2cc(cc(c2)C)C)ccc1OC

InChI:

InChI=1/C17H17ClN2O2S/c1-10-6-11(2)8-12(7-10)16(21)20-17(23)19-13-4-5-15(22-3)14(18)9-13/h4-9H,1-3H3,(H2,19,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.027 kcal/mol

Physical Properties
Molecular Weight: 348.854 g/mol	logS: -6.55087	SlogP: 4.09224	Reactive groups: 0

Topological Properties
Globularity: 0.0169853	Sterimol/B1: 2.02039	Sterimol/B2: 2.35621	Sterimol/B3: 4.25618
Sterimol/B4: 7.08185	Sterimol/L: 18.6965

Surface and Volume Properties
Accessible surface: 597.897	Positive charged surface: 336.254	Negative charged surface: 261.643	Volume: 316.25
Hydrophobic surface: 485.371	Hydrophilic surface: 112.526

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.