MMsINC Database Search


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MMsINC code: MMs02529876

Type: Neutral
Formula: C₂₃H₂₃N₇O₂S

SMILES:

S(CC(=O)N1CCN(CC1)c1ccccc1)c1ncnc2n(nnc12)-c1ccc(OC)cc1

InChI:

InChI=1/C23H23N7O2S/c1-32-19-9-7-18(8-10-19)30-22-21(26-27-30)23(25-16-24-22)33-15-20(31)29-13-11-28(12-14-29)17-5-3-2-4-6-17/h2-10,16H,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=195.288 kcal/mol

Physical Properties
Molecular Weight: 461.55 g/mol	logS: -5.8621	SlogP: 2.66	Reactive groups: 0

Topological Properties
Globularity: 0.02442	Sterimol/B1: 3.18557	Sterimol/B2: 3.57396	Sterimol/B3: 4.04265
Sterimol/B4: 6.91175	Sterimol/L: 24.3337

Surface and Volume Properties
Accessible surface: 757.563	Positive charged surface: 485.914	Negative charged surface: 271.649	Volume: 421.5
Hydrophobic surface: 569.413	Hydrophilic surface: 188.15

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.