MMsINC Database Search


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MMsINC code: MMs01270034

Type: Neutral
Formula: C₁₇H₁₉ClN₂S

SMILES:

Clc1ccc(NC(=S)Nc2ccc(cc2)C(C)(C)C)cc1

InChI:

InChI=1/C17H19ClN2S/c1-17(2,3)12-4-8-14(9-5-12)19-16(21)20-15-10-6-13(18)7-11-15/h4-11H,1-3H3,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.289 kcal/mol

Physical Properties
Molecular Weight: 318.872 g/mol	logS: -7.22256	SlogP: 5.4464	Reactive groups: 0

Topological Properties
Globularity: 0.0546774	Sterimol/B1: 2.91324	Sterimol/B2: 3.46813	Sterimol/B3: 4.06276
Sterimol/B4: 5.01765	Sterimol/L: 17.7375

Surface and Volume Properties
Accessible surface: 562.463	Positive charged surface: 299.978	Negative charged surface: 262.485	Volume: 307.75
Hydrophobic surface: 427.583	Hydrophilic surface: 134.88

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.