MMsINC Database Search


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MMsINC code: MMs01128862

Type: Tautomer
Formula: C₂₄H₂₃N₃OS

SMILES:

S(Cc1cc(ccc1C)C)c1nnc(n1-c1ccccc1)-c1ccc(OC)cc1

InChI:

InChI=1/C24H23N3OS/c1-17-9-10-18(2)20(15-17)16-29-24-26-25-23(19-11-13-22(28-3)14-12-19)27(24)21-7-5-4-6-8-21/h4-15H,16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.998 kcal/mol

Physical Properties
Molecular Weight: 401.534 g/mol	logS: -8.77617	SlogP: 6.11844	Reactive groups: 0

Topological Properties
Globularity: 0.0772312	Sterimol/B1: 2.1656	Sterimol/B2: 5.14381	Sterimol/B3: 5.86147
Sterimol/B4: 6.66365	Sterimol/L: 20.0495

Surface and Volume Properties
Accessible surface: 697.195	Positive charged surface: 423.878	Negative charged surface: 273.318	Volume: 398.25
Hydrophobic surface: 627.257	Hydrophilic surface: 69.938

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: 1

search links for this molecule:

Parent related molecule:

MMs01128861
COMGENEX-ZINC02450797