MMsINC Database Search


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MMsINC code: MMs02002162

Type: Neutral
Formula: C₂₁H₂₄ClN₃OS

SMILES:

Clc1cc2c([nH]c(C)c2CCN(Cc2ccccc2OC)C(=S)NC)cc1

InChI:

InChI=1/C21H24ClN3OS/c1-14-17(18-12-16(22)8-9-19(18)24-14)10-11-25(21(27)23-2)13-15-6-4-5-7-20(15)26-3/h4-9,12,24H,10-11,13H2,1-3H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3156 kcal/mol

Physical Properties
Molecular Weight: 401.962 g/mol	logS: -5.93715	SlogP: 4.95369	Reactive groups: 0

Topological Properties
Globularity: 0.117786	Sterimol/B1: 2.46576	Sterimol/B2: 2.54056	Sterimol/B3: 5.1533
Sterimol/B4: 9.30384	Sterimol/L: 16.0035

Surface and Volume Properties
Accessible surface: 638.712	Positive charged surface: 382.799	Negative charged surface: 251.146	Volume: 385
Hydrophobic surface: 556.459	Hydrophilic surface: 82.253

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.