MMsINC Database Search


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MMsINC code: MMs03237176

Type: Neutral
Formula: C₂₃H₂₃N₃S

SMILES:

S(C(n1nnc2c1cccc2)(Cc1ccccc1)CCC)c1ccccc1

InChI:

InChI=1/C23H23N3S/c1-2-17-23(18-19-11-5-3-6-12-19,27-20-13-7-4-8-14-20)26-22-16-10-9-15-21(22)24-25-26/h3-16H,2,17-18H2,1H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.412 kcal/mol

Physical Properties
Molecular Weight: 373.524 g/mol	logS: -6.79594	SlogP: 6.23067	Reactive groups: 0

Topological Properties
Globularity: 0.300788	Sterimol/B1: 2.49984	Sterimol/B2: 5.94832	Sterimol/B3: 6.08328
Sterimol/B4: 6.88611	Sterimol/L: 14.6083

Surface and Volume Properties
Accessible surface: 602.195	Positive charged surface: 324.014	Negative charged surface: 278.181	Volume: 372.5
Hydrophobic surface: 531.16	Hydrophilic surface: 71.035

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.