MMsINC Database Search


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MMsINC code: MMs01015496

Type: Tautomer
Formula: C₂₄H₂₅N₃S

SMILES:

S(Cc1ccccc1C)c1nc2c(n1Cc1c(cc(cc1C)C)C)cncc2

InChI:

InChI=1/C24H25N3S/c1-16-11-18(3)21(19(4)12-16)14-27-23-13-25-10-9-22(23)26-24(27)28-15-20-8-6-5-7-17(20)2/h5-13H,14-15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.305 kcal/mol

Physical Properties
Molecular Weight: 387.551 g/mol	logS: -7.49507	SlogP: 6.53838	Reactive groups: 0

Topological Properties
Globularity: 0.111951	Sterimol/B1: 2.92409	Sterimol/B2: 5.3598	Sterimol/B3: 5.48979
Sterimol/B4: 7.34516	Sterimol/L: 15.805

Surface and Volume Properties
Accessible surface: 651.263	Positive charged surface: 413.843	Negative charged surface: 237.42	Volume: 387.875
Hydrophobic surface: 592.419	Hydrophilic surface: 58.844

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:

MMs01015495
CHEMDIV-ZINC06752333