MMsINC Database Search


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MMsINC code: MMs01021316

Type: Neutral
Formula: C₂₃H₂₁N₃O₂S

SMILES:

S(c1c2c([nH]c1C(=O)NCc1cccnc1)cc(OC)cc2)c1ccc(cc1)C

InChI:

InChI=1/C23H21N3O2S/c1-15-5-8-18(9-6-15)29-22-19-10-7-17(28-2)12-20(19)26-21(22)23(27)25-14-16-4-3-11-24-13-16/h3-13,26H,14H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2774 kcal/mol

Physical Properties
Molecular Weight: 403.506 g/mol	logS: -5.85315	SlogP: 5.22752	Reactive groups: 0

Topological Properties
Globularity: 0.1063	Sterimol/B1: 2.39198	Sterimol/B2: 2.48556	Sterimol/B3: 6.30072
Sterimol/B4: 12.4288	Sterimol/L: 16.3325

Surface and Volume Properties
Accessible surface: 696.768	Positive charged surface: 448.122	Negative charged surface: 245.786	Volume: 385.125
Hydrophobic surface: 613.015	Hydrophilic surface: 83.753

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.