MMsINC Database Search


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MMsINC code: MMs02716024

Type: Neutral
Formula: C₂₃H₂₃N₃O₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)-c1nc2n(c1)C=CC(=C2)C)c1c(cc(cc1C)C)C

InChI:

InChI=1/C23H23N3O2S/c1-15-9-10-26-14-21(24-22(26)13-15)19-5-7-20(8-6-19)25-29(27,28)23-17(3)11-16(2)12-18(23)4/h5-14,25H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.649 kcal/mol

Physical Properties
Molecular Weight: 405.522 g/mol	logS: -5.798	SlogP: 5.16376	Reactive groups: 0

Topological Properties
Globularity: 0.0607608	Sterimol/B1: 3.98567	Sterimol/B2: 4.86233	Sterimol/B3: 5.51348
Sterimol/B4: 5.75067	Sterimol/L: 18.1977

Surface and Volume Properties
Accessible surface: 658.107	Positive charged surface: 365.763	Negative charged surface: 292.344	Volume: 383.625
Hydrophobic surface: 564.282	Hydrophilic surface: 93.825

Pharmacophoric Properties
Hydrogen bond donors: 1	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.