MMsINC Database Search


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MMsINC code: MMs03012072

Type: Neutral
Formula: C₂₂H₂₄ClN₃S

SMILES:

Clc1ccc(cc1)C=1N(c2ccccc2C)C(=S)N(C=1)CN1CCCCC1

InChI:

InChI=1/C22H24ClN3S/c1-17-7-3-4-8-20(17)26-21(18-9-11-19(23)12-10-18)15-25(22(26)27)16-24-13-5-2-6-14-24/h3-4,7-12,15H,2,5-6,13-14,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.738 kcal/mol

Physical Properties
Molecular Weight: 397.974 g/mol	logS: -6.41389	SlogP: 5.49732	Reactive groups: 0

Topological Properties
Globularity: 0.122367	Sterimol/B1: 2.43157	Sterimol/B2: 3.68738	Sterimol/B3: 5.86726
Sterimol/B4: 7.98593	Sterimol/L: 15.6742

Surface and Volume Properties
Accessible surface: 637.616	Positive charged surface: 367.513	Negative charged surface: 270.103	Volume: 382.5
Hydrophobic surface: 586.989	Hydrophilic surface: 50.627

Pharmacophoric Properties
Hydrogen bond donors: 0	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.