MMsINC Database Search


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MMsINC code: MMs01015488

Type: Tautomer
Formula: C₂₁H₁₈ClN₃S

SMILES:

Clc1ccc(cc1)Cn1c2c(nc1SCc1ccccc1C)ccnc2

InChI:

InChI=1/C21H18ClN3S/c1-15-4-2-3-5-17(15)14-26-21-24-19-10-11-23-12-20(19)25(21)13-16-6-8-18(22)9-7-16/h2-12H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1241 kcal/mol

Physical Properties
Molecular Weight: 379.915 g/mol	logS: -6.8076	SlogP: 6.26652	Reactive groups: 0

Topological Properties
Globularity: 0.0997835	Sterimol/B1: 2.38961	Sterimol/B2: 4.53476	Sterimol/B3: 5.00342
Sterimol/B4: 8.81348	Sterimol/L: 15.2446

Surface and Volume Properties
Accessible surface: 633.691	Positive charged surface: 350.957	Negative charged surface: 282.734	Volume: 360.875
Hydrophobic surface: 569.257	Hydrophilic surface: 64.434

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

search links for this molecule:

Parent related molecule:

MMs01015487
CHEMDIV-ZINC06752329