MMsINC Database Search


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MMsINC code: MMs02274986

Type: Neutral
Formula: C₁₇H₂₀ClNO₂S

SMILES:

Clc1ccc(NC(=S)c2ccoc2C)cc1COC(C)(C)C

InChI:

InChI=1/C17H20ClNO2S/c1-11-14(7-8-20-11)16(22)19-13-5-6-15(18)12(9-13)10-21-17(2,3)4/h5-9H,10H2,1-4H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.586 kcal/mol

Physical Properties
Molecular Weight: 337.871 g/mol	logS: -6.33399	SlogP: 5.61052	Reactive groups: 0

Topological Properties
Globularity: 0.0623954	Sterimol/B1: 2.53967	Sterimol/B2: 4.65583	Sterimol/B3: 5.47928
Sterimol/B4: 5.67604	Sterimol/L: 16.0422

Surface and Volume Properties
Accessible surface: 584.248	Positive charged surface: 291.289	Negative charged surface: 292.959	Volume: 318.125
Hydrophobic surface: 464.469	Hydrophilic surface: 119.779

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.