MMsINC Database Search


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MMsINC code: MMs02002163

Type: Neutral
Formula: C₂₂H₂₆ClN₃OS

SMILES:

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

InChI:

InChI=1/C22H26ClN3OS/c1-4-24-22(28)26(14-16-7-5-6-8-21(16)27-3)12-11-18-15(2)25-20-10-9-17(23)13-19(18)20/h5-10,13,25H,4,11-12,14H2,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7425 kcal/mol

Physical Properties
Molecular Weight: 415.989 g/mol	logS: -6.26436	SlogP: 5.34379	Reactive groups: 0

Topological Properties
Globularity: 0.0867955	Sterimol/B1: 3.48117	Sterimol/B2: 3.81411	Sterimol/B3: 4.28037
Sterimol/B4: 8.39787	Sterimol/L: 16.0806

Surface and Volume Properties
Accessible surface: 655.679	Positive charged surface: 386.754	Negative charged surface: 265.658	Volume: 402.75
Hydrophobic surface: 553.529	Hydrophilic surface: 102.15

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.