MMsINC Database Search


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MMsINC code: MMs01015486

Type: Tautomer
Formula: C₂₃H₂₃N₃S

SMILES:

S(Cc1ccccc1C)c1nc2c(n1Cc1cc(ccc1C)C)cncc2

InChI:

InChI=1/C23H23N3S/c1-16-8-9-18(3)20(12-16)14-26-22-13-24-11-10-21(22)25-23(26)27-15-19-7-5-4-6-17(19)2/h4-13H,14-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1755 kcal/mol

Physical Properties
Molecular Weight: 373.524 g/mol	logS: -7.02115	SlogP: 6.22996	Reactive groups: 0

Topological Properties
Globularity: 0.223965	Sterimol/B1: 2.01076	Sterimol/B2: 4.0078	Sterimol/B3: 7.70887
Sterimol/B4: 8.56621	Sterimol/L: 14.1544

Surface and Volume Properties
Accessible surface: 658.436	Positive charged surface: 415.308	Negative charged surface: 243.128	Volume: 377.875
Hydrophobic surface: 599.111	Hydrophilic surface: 59.325

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:

MMs01015485
CHEMDIV-ZINC06752328