MMsINC Database Search


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MMsINC code: MMs01027140

Type: Neutral
Formula: C₂₂H₂₃ClN₂OS

SMILES:

Clc1ccc(Sc2c3c([nH]c2C(=O)N2CC(CC(C2)C)C)cccc3)cc1

InChI:

InChI=1/C22H23ClN2OS/c1-14-11-15(2)13-25(12-14)22(26)20-21(18-5-3-4-6-19(18)24-20)27-17-9-7-16(23)8-10-17/h3-10,14-15,24H,11-13H2,1-2H3/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3768 kcal/mol

Physical Properties
Molecular Weight: 398.958 g/mol	logS: -6.60508	SlogP: 6.0906	Reactive groups: 0

Topological Properties
Globularity: 0.148718	Sterimol/B1: 2.3747	Sterimol/B2: 4.59525	Sterimol/B3: 5.58368
Sterimol/B4: 8.51691	Sterimol/L: 15.3349

Surface and Volume Properties
Accessible surface: 654.838	Positive charged surface: 368.46	Negative charged surface: 284.244	Volume: 379
Hydrophobic surface: 567.291	Hydrophilic surface: 87.547

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.