MMsINC Database Search


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MMsINC code: MMs01917605

Type: Neutral
Formula: C₂₂H₂₁N₅O₂S

SMILES:

S(CC(=O)Nc1cc(ccc1C)C)c1nnc(n1Cc1occc1)-c1ccncc1

InChI:

InChI=1/C22H21N5O2S/c1-15-5-6-16(2)19(12-15)24-20(28)14-30-22-26-25-21(17-7-9-23-10-8-17)27(22)13-18-4-3-11-29-18/h3-12H,13-14H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.83 kcal/mol

Physical Properties
Molecular Weight: 419.509 g/mol	logS: -7.07834	SlogP: 4.59544	Reactive groups: 0

Topological Properties
Globularity: 0.056732	Sterimol/B1: 2.30798	Sterimol/B2: 3.32754	Sterimol/B3: 6.20323
Sterimol/B4: 7.04268	Sterimol/L: 19.6324

Surface and Volume Properties
Accessible surface: 697.153	Positive charged surface: 417.451	Negative charged surface: 279.702	Volume: 390.25
Hydrophobic surface: 570.024	Hydrophilic surface: 127.129

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1

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Ions/Tautomers related molecules: no related molecules available.