MMsINC Database Search


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MMsINC code: MMs00915578

Type: Neutral
Formula: C₂₇H₂₂ClN₃OS

SMILES:

Clc1ccccc1CSc1ncnc2n(cc(c12)-c1ccccc1)-c1ccc(OCC)cc1

InChI:

InChI=1/C27H22ClN3OS/c1-2-32-22-14-12-21(13-15-22)31-16-23(19-8-4-3-5-9-19)25-26(31)29-18-30-27(25)33-17-20-10-6-7-11-24(20)28/h3-16,18H,2,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.646 kcal/mol

Physical Properties
Molecular Weight: 472.012 g/mol	logS: -10.1714	SlogP: 7.6983	Reactive groups: 0

Topological Properties
Globularity: 0.0399226	Sterimol/B1: 3.82197	Sterimol/B2: 4.46718	Sterimol/B3: 4.51022
Sterimol/B4: 7.33558	Sterimol/L: 22.1716

Surface and Volume Properties
Accessible surface: 768.961	Positive charged surface: 448.798	Negative charged surface: 315.509	Volume: 445.625
Hydrophobic surface: 669.316	Hydrophilic surface: 99.645

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.