MMsINC Database Search


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MMsINC code: MMs02371120

Type: Tautomer
Formula: C₂₄H₂₉ClN₂S

SMILES:

Clc1cc2N(c3c(Sc2cc1)cccc3)CCCN1CCCC12CCCCC2

InChI:

InChI=1/C24H29ClN2S/c25-19-10-11-23-21(18-19)27(20-8-2-3-9-22(20)28-23)17-7-16-26-15-6-14-24(26)12-4-1-5-13-24/h2-3,8-11,18H,1,4-7,12-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.867 kcal/mol

Physical Properties
Molecular Weight: 413.029 g/mol	logS: -6.59767	SlogP: 7.1315	Reactive groups: 0

Topological Properties
Globularity: 0.0780387	Sterimol/B1: 2.72872	Sterimol/B2: 3.4777	Sterimol/B3: 4.93352
Sterimol/B4: 10.6141	Sterimol/L: 16.08

Surface and Volume Properties
Accessible surface: 662.209	Positive charged surface: 400.466	Negative charged surface: 261.743	Volume: 404
Hydrophobic surface: 618.189	Hydrophilic surface: 44.02

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

search links for this molecule:

Parent related molecule:

MMs02371119
NCID-ZINC01843302